Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2<NL>,7-disulfonate (1/1/1)
CAS Number: 101200-49-1
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C=CS(CCOCC/N=C(/N/C(/N1)=N\c(cc(cc2C=C(/C3=N\Nc(cc4)ccc4S(C=C)(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c2C3=O)\N=C1Cl)(=O)=O.[Na+].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
K.C27H24N7O12ClS4.Na
Molecular Weight
802.242
Drug-likeness
-6.997
CAS
101200-49-1
InChI key
YCBWYXYEWLAXBK-UHFFFAOYSA-L
SMILES
C=CS(CCOCC/N=C(/N/C(/N1)=N\c(cc(cc2C=C(/C3=N\Nc(cc4)ccc4S(C=C)(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c2C3=O)\N=C1Cl)(=O)=O.[Na+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 101200-49-1 |
| Molecule Name | Potassium sodium 5-{[6-chloro-4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-3,4-dihydro-1,3,5-triazin-2(1H)-ylidene]amino}-3-{2-[4-(ethenesulfonyl)phenyl]hydrazinylidene}-4-oxo-3,4-dihydronaphthalene-2<NL>,7-disulfonate (1/1/1) |
| Molecular Formula | K.C27H24N7O12ClS4.Na |
| SMILES | C=CS(CCOCC/N=C(/N/C(/N1)=N\c(cc(cc2C=C(/C3=N\Nc(cc4)ccc4S(C=C)(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c2C3=O)\N=C1Cl)(=O)=O.[Na+].[K+] |
| InChI | InChI=1S/C27H26ClN7O12S4.K.Na/c1-3-48(37,38)12-11-47-10-9-29-26-31-25(28)32-27(33-26)30-20-15-19(50(41,42)43)13-16-14-21(51(44,45)46)23(24(36)22(16)20)35-34-17-5-7-18(8-6-17)49(39,40)4-2;;/h3-8,13-15,34H,1-2,9-12H2,(H,41,42,43)(H,44,45,46)(H2,29,30,31,32, |
| InChI Key | YCBWYXYEWLAXBK-UHFFFAOYSA-L |
| CanonicalSyTyLFy | 9e4ae6cdf29df0d4 |
| TotalMolweight | 864.33 |
| Molecular Weight | 802.242 |
| MonoisotopicMass | 801.00543 |
| CLogP | -4.1989 |
| CLogS | -5.433 |
| H Acceptors | 19 |
| H Donors | 3 |
| TotalSurfaceArea | 533.66 |
| Relative PSA | 0.4616 |
| PolarSurfaceArea | 328.03 |
| Drug-likeness | -6.997 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type |
| Shape Index | 0.5098 |
| Molecula Flexibility | 0.40658 |
| Molecular Complexity | 0.97553 |
| Fragments | 3 |
| Non HAtoms | 51 |
| NonCHAtoms | 24 |
| Electronegative Atoms | 24 |
| Rotatable Bond | 14 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| BasicNitrogens | 2 |
| AcidicOxygens | 2 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |