7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C33H30N6O9S2 — CID 137200653

About 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137200653) has the molecular formula C33H30N6O9S2 and a molecular weight of 718.77 g/mol. Its IUPAC name is 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 137200653
• Molecular Formula: C33H30N6O9S2
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.15
• IUPAC Name: 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2c(C)cc(C)cc2S(=O)(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O
• InChI: InChI=1S/C33H30N6O9S2/c1-17-11-19(3)30(28(12-17)49(42,43)44)38-36-25-16-27(48-4)26(13-18(25)2)37-39-31-29(50(45,46)47)15-21-14-23(9-10-24(21)32(31)40)35-33(41)20-5-7-22(34)8-6-20/h5-16,40H,34H2,1-4H3,(H,35,41)(H,42,43,44)(H,45,46,47)/b38-36+,39-37+
• InChIKey: KYFGTTWMWDYCAK-NFSGFYSESA-N
• XLogP: 7.64
• TPSA: 242.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137200653) is 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(C)cc(C)cc2S(=O)(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O.

What is the InChIKey of 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is KYFGTTWMWDYCAK-NFSGFYSESA-N. The full InChI is InChI=1S/C33H30N6O9S2/c1-17-11-19(3)30(28(12-17)49(42,43)44)38-36-25-16-27(48-4)26(13-18(25)2)37-39-31-29(50(45,46)47)15-21-14-23(9-10-24(21)32(31)40)35-33(41)20-5-7-22(34)8-6-20/h5-16,40H,34H2,1-4H3,(H,35,41)(H,42,43,44)(H,45,46,47)/b38-36+,39-37+.

What are the key properties of 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 718.77 g/mol, XLogP of 7.64, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137200653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).