Lithium potassium sodium N,N''-bis(6-(7-(4-(4-chloro-1,3,5-triazin-2-yl)amino-4-(2-ureidophenylazo))naphthalene-1,3,6-trisulfonato))-N'-(2-aminoethyl)piperazine
CAS Number: 202667-43-4
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N=C(Nc(cc(cc1)/N=C(/N2)\NC(Cl)=N/C2=N/CCN(CC2)CCN2C(N2)=NC(Cl)=N/C2=N/c(cc2)cc(NC([O-])=N)c2/N=N/c(c(S(O)(=O)=O)cc2cc(S([O-])(=O)=O)c3)cc2c3S([O-])(=O)=O)c1/N=N/c(c(S(O)(=O)=O)cc1cc(S([O-])(=O)=O)c2)cc1c2S([O-])(=O)=O)[O-].[Li+].[Li+].[Na+].[Na+].[K+].[K+
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
K.K.C46H35N19O20Cl2S6.Na.Na.Li.Li
Molecular Weight
1437.2
Drug-likeness
-6.4527
CAS
202667-43-4
InChI key
MVMOXTNGVRRGJJ-UHFFFAOYSA-H
SMILES
N=C(Nc(cc(cc1)/N=C(/N2)\NC(Cl)=N/C2=N/CCN(CC2)CCN2C(N2)=NC(Cl)=N/C2=N/c(cc2)cc(NC([O-])=N)c2/N=N/c(c(S(O)(=O)=O)cc2cc(S([O-])(=O)=O)c3)cc2c3S([O-])(=O)=O)c1/N=N/c(c(S(O)(=O)=O)cc1cc(S([O-])(=O)=O)c2)cc1c2S([O-])(=O)=O)[O-].[Li+].[Li+].[Na+].[Na+].[K+].[K+
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 202667-43-4 |
| Molecule Name | Lithium potassium sodium N,N''-bis(6-(7-(4-(4-chloro-1,3,5-triazin-2-yl)amino-4-(2-ureidophenylazo))naphthalene-1,3,6-trisulfonato))-N'-(2-aminoethyl)piperazine |
| Molecular Formula | K.K.C46H35N19O20Cl2S6.Na.Na.Li.Li |
| SMILES | N=C(Nc(cc(cc1)/N=C(/N2)\NC(Cl)=N/C2=N/CCN(CC2)CCN2C(N2)=NC(Cl)=N/C2=N/c(cc2)cc(NC([O-])=N)c2/N=N/c(c(S(O)(=O)=O)cc2cc(S([O-])(=O)=O)c3)cc2c3S([O-])(=O)=O)c1/N=N/c(c(S(O)(=O)=O)cc1cc(S([O-])(=O)=O)c2)cc1c2S([O-])(=O)=O)[O-].[Li+].[Li+].[Na+].[Na+].[K+].[K+ |
| InChI | InChI=1S/C46H41Cl2N19O20S6.2K.2Li.2Na/c47-39-56-43(60-44(57-39)52-23-1-3-29(31(15-23)54-41(49)68)62-64-33-19-27-21(13-37(33)92(82,83)84)11-25(88(70,71)72)17-35(27)90(76,77)78)51-5-6-66-7-9-67(10-8-66)46-59-40(48)58-45(61-46)53-24-2-4-30(32(16-24)55-42(50) |
| InChI Key | MVMOXTNGVRRGJJ-UHFFFAOYSA-H |
| CanonicalSyTyLFy | 75079e7bd51590f5 |
| TotalMolweight | 1575.26 |
| Molecular Weight | 1437.2 |
| MonoisotopicMass | 1435.00071 |
| CLogP | -14.852 |
| CLogS | -5.869 |
| H Acceptors | 39 |
| H Donors | 9 |
| TotalSurfaceArea | 926.38 |
| Relative PSA | 0.53332 |
| PolarSurfaceArea | 671.87 |
| Drug-likeness | -6.4527 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; azo |
| Shape Index | 0.46237 |
| Molecula Flexibility | 0.42752 |
| Molecular Complexity | 1.0446 |
| Fragments | 7 |
| Non HAtoms | 93 |
| NonCHAtoms | 47 |
| Electronegative Atoms | 47 |
| Rotatable Bond | 17 |
| Rings Closures | 9 |
| Small Rings | 9 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 32 |
| Sp3Atoms | 21 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 8 |
| AcidicOxygens | 6 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |