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 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |