3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid

C44H36N6O18S4 — CID 177462361

IUPAC3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(OS(=O)(=O)c6ccc(C)cc6)c45)cc3OC)ccc2c1O
InChIInChI=1S/C44H36N6O18S4/c1-22-5-9-28(10-6-22)72(64,65)68-38-20-30(70(58,59)60)16-26-15-29(69(55,56)57)19-35(40(26)38)49-47-32-21-37(67-4)33(13-23(32)2)46-44(54)45-27-8-11-31-25(14-27)18-39(71(61,62)63)41(42(31)51)50-48-34-17-24(43(52)53)7-12-36(34)66-3/h5-21,51H,1-4H3,(H,52,53)(H2,45,46,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b49-47+,50-48+
InChIKeyBOWCTWWMSYFNNN-RYZURTRPSA-N
MW1065.06 g/mol
LogP9.01
Rot. Bonds15

About 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid

3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid (PubChem CID 177462361) has the molecular formula C44H36N6O18S4 and a molecular weight of 1065.06 g/mol. Its IUPAC name is 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid
PubChem CID177462361
Molecular FormulaC44H36N6O18S4
Molecular Weight1065.06 g/mol
Exact Mass1064.10
IUPAC Name3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(OS(=O)(=O)c6ccc(C)cc6)c45)cc3OC)ccc2c1O
InChIInChI=1S/C44H36N6O18S4/c1-22-5-9-28(10-6-22)72(64,65)68-38-20-30(70(58,59)60)16-26-15-29(69(55,56)57)19-35(40(26)38)49-47-32-21-37(67-4)33(13-23(32)2)46-44(54)45-27-8-11-31-25(14-27)18-39(71(61,62)63)41(42(31)51)50-48-34-17-24(43(52)53)7-12-36(34)66-3/h5-21,51H,1-4H3,(H,52,53)(H2,45,46,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b49-47+,50-48+
InChIKeyBOWCTWWMSYFNNN-RYZURTRPSA-N
XLogP9.01
TPSA373.04 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.06
LogP ≤ 59.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid with MolForge

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Related Compounds

4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;molecular hydrogen
CID 159760951
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
CID 136612883
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
tetrasodium;4-[[4-[[[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-hydroxymethylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;copper
CID 170840795
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770
3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid (CID 177462361) is 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(OS(=O)(=O)c6ccc(C)cc6)c45)cc3OC)ccc2c1O.
What is the InChIKey of 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid?
The InChIKey is BOWCTWWMSYFNNN-RYZURTRPSA-N. The full InChI is InChI=1S/C44H36N6O18S4/c1-22-5-9-28(10-6-22)72(64,65)68-38-20-30(70(58,59)60)16-26-15-29(69(55,56)57)19-35(40(26)38)49-47-32-21-37(67-4)33(13-23(32)2)46-44(54)45-27-8-11-31-25(14-27)18-39(71(61,62)63)41(42(31)51)50-48-34-17-24(43(52)53)7-12-36(34)66-3/h5-21,51H,1-4H3,(H,52,53)(H2,45,46,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b49-47+,50-48+.
What are the key properties of 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid?
3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid has a molecular weight of 1065.06 g/mol, XLogP of 9.01, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-6-[[2-methoxy-5-methyl-4-[[8-(4-methylphenyl)sulfonyloxy-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid is sourced from PubChem (CID 177462361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).