Sodium {1-[4-({5-[(4-imino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1(4H)-ylidene)amino]-2-sulfophenyl}imino)-6-oxido-1,4-dihydro-1,3,5-triazin-2-yl]pyridin-4(1H)-ylidene}methanebis(olate)--hydrogen c<NL>hloride (3/1/1)
CAS Number: 85959-31-5
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N=C(C(S(O)(=O)=O)=C/C1=N\c(cc2)cc(/N=C(\N=C(N3)N(C=C4)C=CC4=C([O-])[O-])/N=C3[O-])c2S(O)(=O)=O)C(C(c2c3cccc2)=O)=C1C3=O.[Na+].[Na+].[Na+].Cl
Molecule Information
Mutagenic: high Tumorigenic: none Irritant: high
Formula
HCl.C29H16N7O11S2.Na.Na.Na
Molecular Weight
702.616
Drug-likeness
-0.88513
CAS
85959-31-5
InChI key
XJLNXRDPZAAOAD-UHFFFAOYSA-K
SMILES
N=C(C(S(O)(=O)=O)=C/C1=N\c(cc2)cc(/N=C(\N=C(N3)N(C=C4)C=CC4=C([O-])[O-])/N=C3[O-])c2S(O)(=O)=O)C(C(c2c3cccc2)=O)=C1C3=O.[Na+].[Na+].[Na+].Cl
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 85959-31-5 |
| Molecule Name | Sodium {1-[4-({5-[(4-imino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1(4H)-ylidene)amino]-2-sulfophenyl}imino)-6-oxido-1,4-dihydro-1,3,5-triazin-2-yl]pyridin-4(1H)-ylidene}methanebis(olate)--hydrogen c<NL>hloride (3/1/1) |
| Molecular Formula | HCl.C29H16N7O11S2.Na.Na.Na |
| SMILES | N=C(C(S(O)(=O)=O)=C/C1=N\c(cc2)cc(/N=C(\N=C(N3)N(C=C4)C=CC4=C([O-])[O-])/N=C3[O-])c2S(O)(=O)=O)C(C(c2c3cccc2)=O)=C1C3=O.[Na+].[Na+].[Na+].Cl |
| InChI | InChI=1S/C29H19N7O11S2.ClH.3Na/c30-23-20(49(45,46)47)12-18(21-22(23)25(38)16-4-2-1-3-15(16)24(21)37)31-14-5-6-19(48(42,43)44)17(11-14)32-27-33-28(35-29(41)34-27)36-9-7-13(8-10-36)26(39)40;;;;/h1-12,30,39-40H,(H,42,43,44)(H,45,46,47)(H2,32,33,34,35,41);1H; |
| InChI Key | XJLNXRDPZAAOAD-UHFFFAOYSA-K |
| CanonicalSyTyLFy | b0b2bd1537b8e243 |
| TotalMolweight | 808.047 |
| Molecular Weight | 702.616 |
| MonoisotopicMass | 702.034923 |
| CLogP | -8.9567 |
| CLogS | -4.819 |
| H Acceptors | 18 |
| H Donors | 4 |
| TotalSurfaceArea | 464.47 |
| Relative PSA | 0.49288 |
| PolarSurfaceArea | 317.38 |
| Drug-likeness | -0.88513 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.42857 |
| Molecula Flexibility | 0.37258 |
| Molecular Complexity | 1.023 |
| Fragments | 5 |
| Non HAtoms | 49 |
| NonCHAtoms | 20 |
| Electronegative Atoms | 20 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| BasicNitrogens | 3 |
| AcidicOxygens | 2 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |