N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid

C30H22N4O9S2 — CID 136897508

About N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid

N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid (PubChem CID 136897508) has the molecular formula C30H22N4O9S2 and a molecular weight of 646.66 g/mol. Its IUPAC name is N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid.

Molecular Properties

• Compound Name: N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
• PubChem CID: 136897508
• Molecular Formula: C30H22N4O9S2
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.08
• IUPAC Name: N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
• SMILES: O=C(Nc1ccc(N/N=C2/C(=O)c3c(cc(S(=O)(=O)O)cc3/N=C(\O)c3ccccc3)C=C2S(=O)(=O)O)cc1)c1ccccc1
• InChI: InChI=1S/C30H22N4O9S2/c35-28-26-20(15-23(44(38,39)40)17-24(26)32-30(37)19-9-5-2-6-10-19)16-25(45(41,42)43)27(28)34-33-22-13-11-21(12-14-22)31-29(36)18-7-3-1-4-8-18/h1-17,33H,(H,31,36)(H,32,37)(H,38,39,40)(H,41,42,43)/b34-27+
• InChIKey: ZVICZHBWEOTDLD-DNGXXSEMSA-N
• XLogP: 4.72
• TPSA: 211.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

The IUPAC name of N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid (CID 136897508) is N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid.

What is the SMILES notation for N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

The canonical SMILES for N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid is O=C(Nc1ccc(N/N=C2/C(=O)c3c(cc(S(=O)(=O)O)cc3/N=C(\O)c3ccccc3)C=C2S(=O)(=O)O)cc1)c1ccccc1.

What is the InChIKey of N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

The InChIKey is ZVICZHBWEOTDLD-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H22N4O9S2/c35-28-26-20(15-23(44(38,39)40)17-24(26)32-30(37)19-9-5-2-6-10-19)16-25(45(41,42)43)27(28)34-33-22-13-11-21(12-14-22)31-29(36)18-7-3-1-4-8-18/h1-17,33H,(H,31,36)(H,32,37)(H,38,39,40)(H,41,42,43)/b34-27+.

What are the key properties of N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid has a molecular weight of 646.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7Z)-7-[(4-benzamidophenyl)hydrazinylidene]-8-oxo-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid is sourced from PubChem (CID 136897508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).