Sodium, potassium, lithium 5-amino-3,6-bis(5-(4-chloro-6-(methyl-(2-methylaminoacetyl)amino)-1,3,5-triazin-2-ylamino)-2-sulfonatophenylazo)-4-hydroxynaphthalene-2,7-disulfonate
CAS Number: 205764-96-1
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CNC(CN(C)c1nc(Nc(cc2)cc(/N=N/c(c(N)c(c(cc3S([O-])(=O)=O)c4)c(O)c3/N=N/c(cc(cc3)Nc5nc(Cl)nc(N(C)CC(NC)=O)n5)c3S([O-])(=O)=O)c4S([O-])(=O)=O)c2S([O-])(=O)=O)nc(Cl)n1)=O.[Li+].[Na+].[K+]
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
K.C36H31N17O15Cl2S4.Na.Li
Molecular Weight
1140.92
Drug-likeness
-8.7149
CAS
205764-96-1
InChI key
HJRXDCRFMGOIGS-UHFFFAOYSA-J
SMILES
CNC(CN(C)c1nc(Nc(cc2)cc(/N=N/c(c(N)c(c(cc3S([O-])(=O)=O)c4)c(O)c3/N=N/c(cc(cc3)Nc5nc(Cl)nc(N(C)CC(NC)=O)n5)c3S([O-])(=O)=O)c4S([O-])(=O)=O)c2S([O-])(=O)=O)nc(Cl)n1)=O.[Li+].[Na+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 205764-96-1 |
| Molecule Name | Sodium, potassium, lithium 5-amino-3,6-bis(5-(4-chloro-6-(methyl-(2-methylaminoacetyl)amino)-1,3,5-triazin-2-ylamino)-2-sulfonatophenylazo)-4-hydroxynaphthalene-2,7-disulfonate |
| Molecular Formula | K.C36H31N17O15Cl2S4.Na.Li |
| SMILES | CNC(CN(C)c1nc(Nc(cc2)cc(/N=N/c(c(N)c(c(cc3S([O-])(=O)=O)c4)c(O)c3/N=N/c(cc(cc3)Nc5nc(Cl)nc(N(C)CC(NC)=O)n5)c3S([O-])(=O)=O)c4S([O-])(=O)=O)c2S([O-])(=O)=O)nc(Cl)n1)=O.[Li+].[Na+].[K+] |
| InChI | InChI=1S/C36H35Cl2N17O15S4.K.Li.Na/c1-40-24(56)13-54(3)35-46-31(37)44-33(48-35)42-16-5-7-20(71(59,60)61)18(11-16)50-52-28-22(73(65,66)67)9-15-10-23(74(68,69)70)29(30(58)26(15)27(28)39)53-51-19-12-17(6-8-21(19)72(62,63)64)43-34-45-32(38)47-36(49-34)55(4)14 |
| InChI Key | HJRXDCRFMGOIGS-UHFFFAOYSA-J |
| CanonicalSyTyLFy | c8773354492f717a |
| TotalMolweight | 1209.95 |
| Molecular Weight | 1140.92 |
| MonoisotopicMass | 1139.04454 |
| CLogP | -6.8508 |
| CLogS | -6.012 |
| H Acceptors | 32 |
| H Donors | 6 |
| TotalSurfaceArea | 754.15 |
| Relative PSA | 0.51805 |
| PolarSurfaceArea | 524.09 |
| Drug-likeness | -8.7149 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | azo |
| Shape Index | 0.44595 |
| Molecula Flexibility | 0.45649 |
| Molecular Complexity | 1.0212 |
| Fragments | 4 |
| Non HAtoms | 74 |
| NonCHAtoms | 38 |
| Electronegative Atoms | 38 |
| Rotatable Bond | 18 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 34 |
| Sp3Atoms | 16 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 6 |
| AcidicOxygens | 4 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |