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

C187H210KN33O36S6 — CID 158257138

IUPACpotassium;[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
SMILESCCCCC(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+]
InChIInChI=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+;;
InChIKeyOGAIQDZDVAKMCR-OFCQVJMASA-M
MW3727.43 g/mol
LogP31.79
Rot. Bonds76

About 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

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.

Molecular Properties

Compound Namepotassium;[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 CID158257138
Molecular FormulaC187H210KN33O36S6
Molecular Weight3727.43 g/mol
Exact Mass3724.36
IUPAC Namepotassium;[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
SMILESCCCCC(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+]
InChIInChI=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+;;
InChIKeyOGAIQDZDVAKMCR-OFCQVJMASA-M
XLogP31.79
TPSA1085.36 Ų
H-Bond Donors17
H-Bond Acceptors56
Rotatable Bonds76
Heavy Atoms263
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003727.43
LogP ≤ 531.79
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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'}

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158257138) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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+].
What is the InChIKey of 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?
The InChIKey is OGAIQDZDVAKMCR-OFCQVJMASA-M. The full InChI is 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+;;.
What are the key properties of 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?
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 has a molecular weight of 3727.43 g/mol, XLogP of 31.79, 76 rotatable bonds, 17 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158257138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).