5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid

C31H24N8O17S3 — CID 135812911

About 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid

5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid (PubChem CID 135812911) has the molecular formula C31H24N8O17S3 and a molecular weight of 876.77 g/mol. Its IUPAC name is 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid
• PubChem CID: 135812911
• Molecular Formula: C31H24N8O17S3
• Molecular Weight: 876.77 g/mol
• Exact Mass: 876.04
• IUPAC Name: 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc([N+](=O)[O-])c(C(=O)O)c4)c(O)c3c2O)c(OC)cc1/N=N/c1ccc(N)cc1S(=O)(=O)O
• InChI: InChI=1S/C31H24N8O17S3/c1-55-21-12-19(22(56-2)11-18(21)35-34-17-5-3-14(32)9-23(17)57(46,47)48)36-38-28-25(59(52,53)54)8-13-7-24(58(49,50)51)27(29(40)26(13)30(28)41)37-33-15-4-6-20(39(44)45)16(10-15)31(42)43/h3-12,40-41H,32H2,1-2H3,(H,42,43)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b35-34+,37-33+,38-36+
• InChIKey: QZKXXZOQYZLMAX-FQUYQVTPSA-N
• XLogP: 6.44
• TPSA: 402.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	876.77
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid?

The IUPAC name of 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid (CID 135812911) is 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid.

What is the SMILES notation for 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid?

The canonical SMILES for 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc([N+](=O)[O-])c(C(=O)O)c4)c(O)c3c2O)c(OC)cc1/N=N/c1ccc(N)cc1S(=O)(=O)O.

What is the InChIKey of 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid?

The InChIKey is QZKXXZOQYZLMAX-FQUYQVTPSA-N. The full InChI is InChI=1S/C31H24N8O17S3/c1-55-21-12-19(22(56-2)11-18(21)35-34-17-5-3-14(32)9-23(17)57(46,47)48)36-38-28-25(59(52,53)54)8-13-7-24(58(49,50)51)27(29(40)26(13)30(28)41)37-33-15-4-6-20(39(44)45)16(10-15)31(42)43/h3-12,40-41H,32H2,1-2H3,(H,42,43)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b35-34+,37-33+,38-36+.

What are the key properties of 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid?

5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid has a molecular weight of 876.77 g/mol, XLogP of 6.44, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-2-nitrobenzoic acid is sourced from PubChem (CID 135812911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).