5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C37H26N6O9S — CID 137145956

About 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 137145956) has the molecular formula C37H26N6O9S and a molecular weight of 730.72 g/mol. Its IUPAC name is 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 137145956
• Molecular Formula: C37H26N6O9S
• Molecular Weight: 730.72 g/mol
• Exact Mass: 730.15
• IUPAC Name: 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: O=C(Nc1ccc(NN=C2C(=O)c3ccc(NC(=O)c4ccccc4)cc3C=C2S(=O)(=O)O)cc1)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C37H26N6O9S/c44-31-17-15-28(20-30(31)37(48)49)42-40-25-8-6-22(7-9-25)36(47)38-24-10-12-26(13-11-24)41-43-33-32(53(50,51)52)19-23-18-27(14-16-29(23)34(33)45)39-35(46)21-4-2-1-3-5-21/h1-20,41,44H,(H,38,47)(H,39,46)(H,48,49)(H,50,51,52)/b42-40+,43-33?
• InChIKey: BKNPECZZZXHKNF-MBEREGRWSA-N
• XLogP: 6.90
• TPSA: 236.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	730.72
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 137145956) is 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid is O=C(Nc1ccc(NN=C2C(=O)c3ccc(NC(=O)c4ccccc4)cc3C=C2S(=O)(=O)O)cc1)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is BKNPECZZZXHKNF-MBEREGRWSA-N. The full InChI is InChI=1S/C37H26N6O9S/c44-31-17-15-28(20-30(31)37(48)49)42-40-25-8-6-22(7-9-25)36(47)38-24-10-12-26(13-11-24)41-43-33-32(53(50,51)52)19-23-18-27(14-16-29(23)34(33)45)39-35(46)21-4-2-1-3-5-21/h1-20,41,44H,(H,38,47)(H,39,46)(H,48,49)(H,50,51,52)/b42-40+,43-33?.

What are the key properties of 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 730.72 g/mol, XLogP of 6.90, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 137145956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).