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 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | 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 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |