sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate

C25H21N4NaO6S — CID 135666463

About sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate

sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 135666463) has the molecular formula C25H21N4NaO6S and a molecular weight of 528.52 g/mol. Its IUPAC name is sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
• PubChem CID: 135666463
• Molecular Formula: C25H21N4NaO6S
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.11
• IUPAC Name: sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
• SMILES: COc1ccc(C)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O.[Na+]
• InChI: InChI=1S/C25H22N4O6S.Na/c1-14-3-10-21(35-2)20(11-14)28-29-23-22(36(32,33)34)13-16-12-18(8-9-19(16)24(23)30)27-25(31)15-4-6-17(26)7-5-15;/h3-13,30H,26H2,1-2H3,(H,27,31)(H,32,33,34);/q;+1/p-1/b29-28+
• InChIKey: QCYZVSHSTMEGIC-IRWWKPKRSA-M
• XLogP: 2.02
• TPSA: 166.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate?

The IUPAC name of sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate (CID 135666463) is sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate.

What is the SMILES notation for sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate?

The canonical SMILES for sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate is COc1ccc(C)cc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O.[Na+].

What is the InChIKey of sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate?

The InChIKey is QCYZVSHSTMEGIC-IRWWKPKRSA-M. The full InChI is InChI=1S/C25H22N4O6S.Na/c1-14-3-10-21(35-2)20(11-14)28-29-23-22(36(32,33)34)13-16-12-18(8-9-19(16)24(23)30)27-25(31)15-4-6-17(26)7-5-15;/h3-13,30H,26H2,1-2H3,(H,27,31)(H,32,33,34);/q;+1/p-1/b29-28+;.

What are the key properties of sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate?

sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 528.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135666463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).