4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid

C121H93N23O58S13 — CID 158185721

IUPAC4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c(S(=O)(=O)O)c1.COc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccccc4C(=O)O)c(O)c23)n1.Cc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)c(S(=O)(=O)O)c1.O=C(Nc1cc(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12)c1ccccc1.O=C(O)c1ccccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O
InChIInChI=1S/C28H21N7O12S2.C27H19N7O12S2.C24H19N3O11S3.C23H17N3O11S3.C19H17N3O12S3/c1-45-28-32-26(29-15-8-6-13(7-9-15)24(37)38)31-27(33-28)30-19-12-16(49(42,43)44)10-14-11-20(48-47-46-41)22(23(36)21(14)19)35-34-18-5-3-2-4-17(18)25(39)40;35-22-20-12(10-19(47-46-45-41)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(48(42,43)44)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37;1-13-7-8-17(20(9-13)41(34,35)36)26-27-22-19(39-38-37-30)11-15-10-16(40(31,32)33)12-18(21(15)23(22)28)25-24(29)14-5-3-2-4-6-14;27-22-20-14(10-15(39(30,31)32)12-17(20)24-23(28)13-6-2-1-3-7-13)11-18(38-37-36-29)21(22)26-25-16-8-4-5-9-19(16)40(33,34)35;1-9(23)20-14-8-12(36(26,27)28)5-10-6-15(35-34-33-25)18(19(24)17(10)14)22-21-13-4-3-11(32-2)7-16(13)37(29,30)31/h2-12,36,41H,1H3,(H,37,38)(H,39,40)(H,42,43,44)(H2,29,30,31,32,33);1-11,35,41H,(H,36,37)(H,38,39)(H,42,43,44)(H3,28,29,30,31,32,40);2-12,28,30H,1H3,(H,25,29)(H,31,32,33)(H,34,35,36);1-12,27,29H,(H,24,28)(H,30,31,32)(H,33,34,35);3-8,24-25H,1-2H3,(H,20,23)(H,26,27,28)(H,29,30,31)/b35-34+;34-33+;27-26+;26-25+;22-21+
InChIKeyFZCONDGIZFTIRM-RKIUZQSPSA-N
MW3214.05 g/mol
LogP25.55
Rot. Bonds52

About 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid

4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 158185721) has the molecular formula C121H93N23O58S13 and a molecular weight of 3214.05 g/mol. Its IUPAC name is 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID158185721
Molecular FormulaC121H93N23O58S13
Molecular Weight3214.05 g/mol
Exact Mass3211.14
IUPAC Name4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCOc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c(S(=O)(=O)O)c1.COc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccccc4C(=O)O)c(O)c23)n1.Cc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)c(S(=O)(=O)O)c1.O=C(Nc1cc(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12)c1ccccc1.O=C(O)c1ccccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O
InChIInChI=1S/C28H21N7O12S2.C27H19N7O12S2.C24H19N3O11S3.C23H17N3O11S3.C19H17N3O12S3/c1-45-28-32-26(29-15-8-6-13(7-9-15)24(37)38)31-27(33-28)30-19-12-16(49(42,43)44)10-14-11-20(48-47-46-41)22(23(36)21(14)19)35-34-18-5-3-2-4-17(18)25(39)40;35-22-20-12(10-19(47-46-45-41)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(48(42,43)44)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37;1-13-7-8-17(20(9-13)41(34,35)36)26-27-22-19(39-38-37-30)11-15-10-16(40(31,32)33)12-18(21(15)23(22)28)25-24(29)14-5-3-2-4-6-14;27-22-20-14(10-15(39(30,31)32)12-17(20)24-23(28)13-6-2-1-3-7-13)11-18(38-37-36-29)21(22)26-25-16-8-4-5-9-19(16)40(33,34)35;1-9(23)20-14-8-12(36(26,27)28)5-10-6-15(35-34-33-25)18(19(24)17(10)14)22-21-13-4-3-11(32-2)7-16(13)37(29,30)31/h2-12,36,41H,1H3,(H,37,38)(H,39,40)(H,42,43,44)(H2,29,30,31,32,33);1-11,35,41H,(H,36,37)(H,38,39)(H,42,43,44)(H3,28,29,30,31,32,40);2-12,28,30H,1H3,(H,25,29)(H,31,32,33)(H,34,35,36);1-12,27,29H,(H,24,28)(H,30,31,32)(H,33,34,35);3-8,24-25H,1-2H3,(H,20,23)(H,26,27,28)(H,29,30,31)/b35-34+;34-33+;27-26+;26-25+;22-21+
InChIKeyFZCONDGIZFTIRM-RKIUZQSPSA-N
XLogP25.55
TPSA1253.81 Ų
H-Bond Donors30
H-Bond Acceptors71
Rotatable Bonds52
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003214.05
LogP ≤ 525.55
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743535
2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
CID 20681732
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939
5-[[8-[[4-[3-carboxy-4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid;5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 162099308
5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743544
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135731568
2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135587717
hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 20681738
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 136592308
dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 135974660
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853524

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid (CID 158185721) is 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid is COc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)c(S(=O)(=O)O)c1.COc1nc(Nc2ccc(C(=O)O)cc2)nc(Nc2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccccc4C(=O)O)c(O)c23)n1.Cc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)c(S(=O)(=O)O)c1.O=C(Nc1cc(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c12)c1ccccc1.O=C(O)c1ccccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2c1O.
What is the InChIKey of 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is FZCONDGIZFTIRM-RKIUZQSPSA-N. The full InChI is InChI=1S/C28H21N7O12S2.C27H19N7O12S2.C24H19N3O11S3.C23H17N3O11S3.C19H17N3O12S3/c1-45-28-32-26(29-15-8-6-13(7-9-15)24(37)38)31-27(33-28)30-19-12-16(49(42,43)44)10-14-11-20(48-47-46-41)22(23(36)21(14)19)35-34-18-5-3-2-4-17(18)25(39)40;35-22-20-12(10-19(47-46-45-41)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(48(42,43)44)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37;1-13-7-8-17(20(9-13)41(34,35)36)26-27-22-19(39-38-37-30)11-15-10-16(40(31,32)33)12-18(21(15)23(22)28)25-24(29)14-5-3-2-4-6-14;27-22-20-14(10-15(39(30,31)32)12-17(20)24-23(28)13-6-2-1-3-7-13)11-18(38-37-36-29)21(22)26-25-16-8-4-5-9-19(16)40(33,34)35;1-9(23)20-14-8-12(36(26,27)28)5-10-6-15(35-34-33-25)18(19(24)17(10)14)22-21-13-4-3-11(32-2)7-16(13)37(29,30)31/h2-12,36,41H,1H3,(H,37,38)(H,39,40)(H,42,43,44)(H2,29,30,31,32,33);1-11,35,41H,(H,36,37)(H,38,39)(H,42,43,44)(H3,28,29,30,31,32,40);2-12,28,30H,1H3,(H,25,29)(H,31,32,33)(H,34,35,36);1-12,27,29H,(H,24,28)(H,30,31,32)(H,33,34,35);3-8,24-25H,1-2H3,(H,20,23)(H,26,27,28)(H,29,30,31)/b35-34+;34-33+;27-26+;26-25+;22-21+.
What are the key properties of 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 3214.05 g/mol, XLogP of 25.55, 52 rotatable bonds, 30 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 158185721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).