C187H210KN33O36S6 — CID 158257138
potassium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;tris(4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid);4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoate;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid (PubChem CID 158257138) has the molecular formula C187H210KN33O36S6 and a molecular weight of 3727.43 g/mol. Its IUPAC name is potassium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;tris(4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid);4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoate;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid.
| Compound Name | potassium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;tris(4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid);4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoate;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid |
|---|---|
| PubChem CID | 158257138 |
| Molecular Formula | C187H210KN33O36S6 |
| Molecular Weight | 3727.43 g/mol |
| Exact Mass | 3724.36 |
| IUPAC Name | potassium;[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;tris(4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoic acid);4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoate;4-[[2-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid |
| SMILES | CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2S(=O)(=O)N(CC)c2ccc(C(=O)O)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2S(=O)(=O)N(CC)c2ccc(C(=O)[O-])cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccccc2S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1=O.Cc1ccccc1N/C(N)=[NH+]/c1ccccc1C.[K+] |
| InChI | InChI=1S/2C30H35N5O6S.4C28H31N5O6S.C15H17N3.K/c2*1-5-8-11-21(6-2)19-34-28(36)24(18-31)20(4)27(29(34)37)33-32-25-12-9-10-13-26(25)42(40,41)35(7-3)23-16-14-22(15-17-23)30(38)39;4*1-4-6-9-19(5-2)17-33-26(34)22(16-29)18(3)25(27(33)35)31-30-23-10-7-8-11-24(23)40(38,39)32-21-14-12-20(13-15-21)28(36)37;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h2*9-10,12-17,21,36H,5-8,11,19H2,1-4H3,(H,38,39);4*7-8,10-15,19,32,34H,4-6,9,17H2,1-3H3,(H,36,37);3-10H,1-2H3,(H3,16,17,18);/q;;;;;;;+1/p-1/b2*33-32+;4*31-30+;; |
| InChIKey | OGAIQDZDVAKMCR-OFCQVJMASA-M |
| XLogP | 31.79 |
| TPSA | 1085.36 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 263 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3727.43 |
| LogP ≤ 5 | 31.79 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 56 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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