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 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |