2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid

C30H23N5O7S — CID 136714766

IUPAC2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
SMILESCNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1
InChIInChI=1S/C30H23N5O7S/c1-31-22-11-6-19-14-27(43(40,41)42)28(29(37)24(19)15-22)35-33-21-9-4-18(5-10-21)17-2-7-20(8-3-17)32-34-23-12-13-26(36)25(16-23)30(38)39/h2-16,31,36-37H,1H3,(H,38,39)(H,40,41,42)/b34-32+,35-33+
InChIKeyIVDRSHLPADOSRL-XUXOKTBYSA-N
MW597.61 g/mol
LogP7.74
Rot. Bonds8

About 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid

2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid (PubChem CID 136714766) has the molecular formula C30H23N5O7S and a molecular weight of 597.61 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
PubChem CID136714766
Molecular FormulaC30H23N5O7S
Molecular Weight597.61 g/mol
Exact Mass597.13
IUPAC Name2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
SMILESCNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1
InChIInChI=1S/C30H23N5O7S/c1-31-22-11-6-19-14-27(43(40,41)42)28(29(37)24(19)15-22)35-33-21-9-4-18(5-10-21)17-2-7-20(8-3-17)32-34-23-12-13-26(36)25(16-23)30(38)39/h2-16,31,36-37H,1H3,(H,38,39)(H,40,41,42)/b34-32+,35-33+
InChIKeyIVDRSHLPADOSRL-XUXOKTBYSA-N
XLogP7.74
TPSA193.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 57.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 137241911
CID 137241911
5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165430232
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137255453
5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136814778
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
CID 137177090
CID 137177090
5-[[6-[[7-[[7-[(4-acetamido-2-sulfophenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-8-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-hydroxybenzoic acid
CID 136621130
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid (CID 136714766) is 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid is CNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1.
What is the InChIKey of 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid?
The InChIKey is IVDRSHLPADOSRL-XUXOKTBYSA-N. The full InChI is InChI=1S/C30H23N5O7S/c1-31-22-11-6-19-14-27(43(40,41)42)28(29(37)24(19)15-22)35-33-21-9-4-18(5-10-21)17-2-7-20(8-3-17)32-34-23-12-13-26(36)25(16-23)30(38)39/h2-16,31,36-37H,1H3,(H,38,39)(H,40,41,42)/b34-32+,35-33+.
What are the key properties of 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid?
2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid has a molecular weight of 597.61 g/mol, XLogP of 7.74, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 136714766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).