7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

C37H28N6O8S2 — CID 71440542

About 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 71440542) has the molecular formula C37H28N6O8S2 and a molecular weight of 748.80 g/mol. Its IUPAC name is 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 71440542
• Molecular Formula: C37H28N6O8S2
• Molecular Weight: 748.80 g/mol
• Exact Mass: 748.14
• IUPAC Name: 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1
• InChI: InChI=1S/C37H28N6O8S2/c1-23-7-11-30(39-37(45)25-8-12-27(13-9-25)38-36(44)24-5-3-2-4-6-24)21-34(23)43-41-29-17-15-28(16-18-29)40-42-31-14-10-26-19-32(52(46,47)48)22-35(33(26)20-31)53(49,50)51/h2-22H,1H3,(H,38,44)(H,39,45)(H,46,47,48)(H,49,50,51)/b42-40+,43-41+
• InChIKey: ZHYZSXQKVQFREL-IZRQRQPJSA-N
• XLogP: 8.98
• TPSA: 216.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 71440542) is 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1.

What is the InChIKey of 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is ZHYZSXQKVQFREL-IZRQRQPJSA-N. The full InChI is InChI=1S/C37H28N6O8S2/c1-23-7-11-30(39-37(45)25-8-12-27(13-9-25)38-36(44)24-5-3-2-4-6-24)21-34(23)43-41-29-17-15-28(16-18-29)40-42-31-14-10-26-19-32(52(46,47)48)22-35(33(26)20-31)53(49,50)51/h2-22H,1H3,(H,38,44)(H,39,45)(H,46,47,48)(H,49,50,51)/b42-40+,43-41+.

What are the key properties of 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?

7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 748.80 g/mol, XLogP of 8.98, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 71440542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).