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 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |