Potassium sodium 1-{6-[(4-chloro-3-sulfonatophenyl)imino]-4-({6-[2-(4-methoxy-2-sulfophenyl)hydrazinylidene]-5-oxido-7-sulfonatonaphthalen-2(6H)-ylidene}amino)-1,6-dihydro-1,3,5-triazin-2-yl}pyridin-1<NL>-ium-3-carboxylate (1/2/1)
CAS Number: 109125-54-4
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COc(cc1)cc(S(O)(=O)=O)c1N/N=C(\C(S([O-])(=O)=O)=C1)/C([O-])=C(C=C2)C1=C/C2=N/C(N=C(N1)[n+]2cc(C([O-])=O)ccc2)=N/C1=N\c(cc1)cc(S([O-])(=O)=O)c1Cl.[Na+].[Na+].[K+]
Molecule Information
Mutagenic: high Tumorigenic: low Irritant: high
Formula
K.C32H20N8O13ClS3.Na.Na
Molecular Weight
856.205
Drug-likeness
-5.929
CAS
109125-54-4
InChI key
WKSQKWUCUZDBLM-UHFFFAOYSA-K
SMILES
COc(cc1)cc(S(O)(=O)=O)c1N/N=C(\C(S([O-])(=O)=O)=C1)/C([O-])=C(C=C2)C1=C/C2=N/C(N=C(N1)[n+]2cc(C([O-])=O)ccc2)=N/C1=N\c(cc1)cc(S([O-])(=O)=O)c1Cl.[Na+].[Na+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
low
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 109125-54-4 |
| Molecule Name | Potassium sodium 1-{6-[(4-chloro-3-sulfonatophenyl)imino]-4-({6-[2-(4-methoxy-2-sulfophenyl)hydrazinylidene]-5-oxido-7-sulfonatonaphthalen-2(6H)-ylidene}amino)-1,6-dihydro-1,3,5-triazin-2-yl}pyridin-1<NL>-ium-3-carboxylate (1/2/1) |
| Molecular Formula | K.C32H20N8O13ClS3.Na.Na |
| SMILES | COc(cc1)cc(S(O)(=O)=O)c1N/N=C(\C(S([O-])(=O)=O)=C1)/C([O-])=C(C=C2)C1=C/C2=N/C(N=C(N1)[n+]2cc(C([O-])=O)ccc2)=N/C1=N\c(cc1)cc(S([O-])(=O)=O)c1Cl.[Na+].[Na+].[K+] |
| InChI | InChI=1S/C32H23ClN8O13S3.K.2Na/c1-54-20-6-9-23(25(14-20)56(48,49)50)39-40-27-26(57(51,52)53)12-17-11-18(4-7-21(17)28(27)42)34-30-36-31(35-19-5-8-22(33)24(13-19)55(45,46)47)38-32(37-30)41-10-2-3-16(15-41)29(43)44;;;/h2-15H,1H3,(H6-,34,35,36,37,38,39,42,43, |
| InChI Key | WKSQKWUCUZDBLM-UHFFFAOYSA-K |
| CanonicalSyTyLFy | 1060080fc050253a |
| TotalMolweight | 941.283 |
| Molecular Weight | 856.205 |
| MonoisotopicMass | 855.000049 |
| CLogP | -11.405 |
| CLogS | -3.668 |
| H Acceptors | 21 |
| H Donors | 3 |
| TotalSurfaceArea | 563.83 |
| Relative PSA | 0.46509 |
| PolarSurfaceArea | 356.07 |
| Drug-likeness | -5.929 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.42105 |
| Molecula Flexibility | 0.27351 |
| Molecular Complexity | 0.99528 |
| Fragments | 4 |
| Non HAtoms | 57 |
| NonCHAtoms | 25 |
| Electronegative Atoms | 25 |
| Rotatable Bond | 9 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 4 |
| AcidicOxygens | 4 |
Related CAS
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| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |