7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C39H31N7O15S3 — CID 136632814

About 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136632814) has the molecular formula C39H31N7O15S3 and a molecular weight of 933.91 g/mol. Its IUPAC name is 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136632814
• Molecular Formula: C39H31N7O15S3
• Molecular Weight: 933.91 g/mol
• Exact Mass: 933.10
• IUPAC Name: 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)c(OC)cc1/N=N/c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C39H31N7O15S3/c1-60-32-20-31(44-45-37-36(64(57,58)59)16-24-15-26(12-14-29(24)38(37)47)41-39(48)23-5-9-25(40)10-6-23)33(61-2)19-30(32)43-42-27-11-7-21(34(17-27)62(51,52)53)3-4-22-8-13-28(46(49)50)18-35(22)63(54,55)56/h3-20,47H,40H2,1-2H3,(H,41,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b4-3?,43-42+,45-44+
• InChIKey: ZZZOOBNQSWZUTJ-GLTBBJHBSA-N
• XLogP: 8.05
• TPSA: 349.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.91
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136632814) is 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)c(OC)cc1/N=N/c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is ZZZOOBNQSWZUTJ-GLTBBJHBSA-N. The full InChI is InChI=1S/C39H31N7O15S3/c1-60-32-20-31(44-45-37-36(64(57,58)59)16-24-15-26(12-14-29(24)38(37)47)41-39(48)23-5-9-25(40)10-6-23)33(61-2)19-30(32)43-42-27-11-7-21(34(17-27)62(51,52)53)3-4-22-8-13-28(46(49)50)18-35(22)63(54,55)56/h3-20,47H,40H2,1-2H3,(H,41,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b4-3?,43-42+,45-44+.

What are the key properties of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 933.91 g/mol, XLogP of 8.05, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136632814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).