2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid

C37H24N6O20S5 — CID 166935815

IUPAC2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c(O)c3ccc(S(=O)(=O)O)c(O)c23)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C37H24N6O20S5/c44-30-14-20(66(55,56)57)10-16-9-19(65(52,53)54)13-28(33(16)30)42-38-17-1-5-27(24(11-17)37(47)48)41-39-25-6-7-26(23-12-18(64(49,50)51)2-3-21(23)25)40-43-29-15-32(68(61,62)63)35(45)22-4-8-31(67(58,59)60)36(46)34(22)29/h1-15,44-46H,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b41-39+,42-38+,43-40+
InChIKeyGCVTYPKJYVDBLV-WCZRORHJSA-N
MW1032.96 g/mol
LogP7.44
Rot. Bonds12

About 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid

2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid (PubChem CID 166935815) has the molecular formula C37H24N6O20S5 and a molecular weight of 1032.96 g/mol. Its IUPAC name is 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid
PubChem CID166935815
Molecular FormulaC37H24N6O20S5
Molecular Weight1032.96 g/mol
Exact Mass1031.96
IUPAC Name2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c(O)c3ccc(S(=O)(=O)O)c(O)c23)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C37H24N6O20S5/c44-30-14-20(66(55,56)57)10-16-9-19(65(52,53)54)13-28(33(16)30)42-38-17-1-5-27(24(11-17)37(47)48)41-39-25-6-7-26(23-12-18(64(49,50)51)2-3-21(23)25)40-43-29-15-32(68(61,62)63)35(45)22-4-8-31(67(58,59)60)36(46)34(22)29/h1-15,44-46H,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b41-39+,42-38+,43-40+
InChIKeyGCVTYPKJYVDBLV-WCZRORHJSA-N
XLogP7.44
TPSA444.00 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001032.96
LogP ≤ 57.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)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

1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid
CID 166935823
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363750
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
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-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid (CID 166935815) is 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid is O=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)O)c(O)c3ccc(S(=O)(=O)O)c(O)c23)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid?
The InChIKey is GCVTYPKJYVDBLV-WCZRORHJSA-N. The full InChI is InChI=1S/C37H24N6O20S5/c44-30-14-20(66(55,56)57)10-16-9-19(65(52,53)54)13-28(33(16)30)42-38-17-1-5-27(24(11-17)37(47)48)41-39-25-6-7-26(23-12-18(64(49,50)51)2-3-21(23)25)40-43-29-15-32(68(61,62)63)35(45)22-4-8-31(67(58,59)60)36(46)34(22)29/h1-15,44-46H,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b41-39+,42-38+,43-40+.
What are the key properties of 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid?
2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid has a molecular weight of 1032.96 g/mol, XLogP of 7.44, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid is sourced from PubChem (CID 166935815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).