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 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |