7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate

C29H20N6O8S2-2 — CID 6815936

About 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate

7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 6815936) has the molecular formula C29H20N6O8S2-2 and a molecular weight of 644.65 g/mol. Its IUPAC name is 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
• PubChem CID: 6815936
• Molecular Formula: C29H20N6O8S2-2
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.08
• IUPAC Name: 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
• SMILES: Nc1cccc(C(=O)Nc2ccc3c(c2)C=C(S(=O)(=O)[O-])C(=NNc2ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc2)C3=O)c1
• InChI: InChI=1S/C29H22N6O8S2/c30-19-3-1-2-17(14-19)29(37)31-23-10-13-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-6-4-20(5-7-21)32-33-22-8-11-24(12-9-22)44(38,39)40/h1-16,34H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43)/p-2/b33-32+,35-27?
• InChIKey: KMHULEGXFVTGDQ-ZVFXJWGNSA-L
• XLogP: 4.39
• TPSA: 235.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?

The IUPAC name of 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate (CID 6815936) is 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate.

What is the SMILES notation for 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?

The canonical SMILES for 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate is Nc1cccc(C(=O)Nc2ccc3c(c2)C=C(S(=O)(=O)[O-])C(=NNc2ccc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc2)C3=O)c1.

What is the InChIKey of 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?

The InChIKey is KMHULEGXFVTGDQ-ZVFXJWGNSA-L. The full InChI is InChI=1S/C29H22N6O8S2/c30-19-3-1-2-17(14-19)29(37)31-23-10-13-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-6-4-20(5-7-21)32-33-22-8-11-24(12-9-22)44(38,39)40/h1-16,34H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43)/p-2/b33-32+,35-27?.

What are the key properties of 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate?

7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 644.65 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 6815936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).