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

C35H28N6O17S4 — CID 136756806

IUPAC4-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
SMILESCOc1ccc(S(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5cc(S(=O)(=O)O)ccc5OC)c(S(=O)(=O)O)cc4c3)ccc2c1O
InChIInChI=1S/C35H28N6O17S4/c1-57-27-9-5-21(59(45,46)47)15-25(27)38-40-31-29(61(51,52)53)13-17-11-19(3-7-23(17)33(31)42)36-35(44)37-20-4-8-24-18(12-20)14-30(62(54,55)56)32(34(24)43)41-39-26-16-22(60(48,49)50)6-10-28(26)58-2/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b40-38+,41-39+
InChIKeyLCGSNOYBLYYSJG-QYGUTFKISA-N
MW932.90 g/mol
LogP6.88
Rot. Bonds12

About 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

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 (PubChem CID 136756806) has the molecular formula C35H28N6O17S4 and a molecular weight of 932.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID136756806
Molecular FormulaC35H28N6O17S4
Molecular Weight932.90 g/mol
Exact Mass932.04
IUPAC Name4-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
SMILESCOc1ccc(S(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5cc(S(=O)(=O)O)ccc5OC)c(S(=O)(=O)O)cc4c3)ccc2c1O
InChIInChI=1S/C35H28N6O17S4/c1-57-27-9-5-21(59(45,46)47)15-25(27)38-40-31-29(61(51,52)53)13-17-11-19(3-7-23(17)33(31)42)36-35(44)37-20-4-8-24-18(12-20)14-30(62(54,55)56)32(34(24)43)41-39-26-16-22(60(48,49)50)6-10-28(26)58-2/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b40-38+,41-39+
InChIKeyLCGSNOYBLYYSJG-QYGUTFKISA-N
XLogP6.88
TPSA366.97 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.90
LogP ≤ 56.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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 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 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 137212525
CID 137212525
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
CID 170845776
CID 170845776
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
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
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-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5cc(S(=O)(=O)O)ccc5OC)c(S(=O)(=O)O)cc4c3)ccc2c1O.
What is the InChIKey of 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?
The InChIKey is LCGSNOYBLYYSJG-QYGUTFKISA-N. The full InChI is InChI=1S/C35H28N6O17S4/c1-57-27-9-5-21(59(45,46)47)15-25(27)38-40-31-29(61(51,52)53)13-17-11-19(3-7-23(17)33(31)42)36-35(44)37-20-4-8-24-18(12-20)14-30(62(54,55)56)32(34(24)43)41-39-26-16-22(60(48,49)50)6-10-28(26)58-2/h3-16,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b40-38+,41-39+.
What are the key properties of 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?
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 has a molecular weight of 932.90 g/mol, XLogP of 6.88, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136756806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).