7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C31H25N5O8S2 — CID 136775141

About 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136775141) has the molecular formula C31H25N5O8S2 and a molecular weight of 659.70 g/mol. Its IUPAC name is 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136775141
• Molecular Formula: C31H25N5O8S2
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.11
• IUPAC Name: 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccccc4)ccc3c2O)c(C)c1
• InChI: InChI=1S/C31H25N5O8S2/c1-18-14-23(33-34-27-13-10-24(15-19(27)2)45(39,40)41)9-12-26(18)35-36-29-28(46(42,43)44)17-21-16-22(8-11-25(21)30(29)37)32-31(38)20-6-4-3-5-7-20/h3-17,37H,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)/b34-33+,36-35+
• InChIKey: VERSUTMZVJCXJN-WXBFSDFVSA-N
• XLogP: 7.74
• TPSA: 207.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	7.74
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-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136775141) is 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccccc4)ccc3c2O)c(C)c1.

What is the InChIKey of 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is VERSUTMZVJCXJN-WXBFSDFVSA-N. The full InChI is InChI=1S/C31H25N5O8S2/c1-18-14-23(33-34-27-13-10-24(15-19(27)2)45(39,40)41)9-12-26(18)35-36-29-28(46(42,43)44)17-21-16-22(8-11-25(21)30(29)37)32-31(38)20-6-4-3-5-7-20/h3-17,37H,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)/b34-33+,36-35+.

What are the key properties of 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 659.70 g/mol, XLogP of 7.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136775141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).