4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid

C29H19N5O7S2 — CID 136508586

About 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid

4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136508586) has the molecular formula C29H19N5O7S2 and a molecular weight of 613.63 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136508586
• Molecular Formula: C29H19N5O7S2
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.07
• IUPAC Name: 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1c(/N=N/c2cccc3cc(S(=O)(=O)O)cc(OS(=O)(=O)c4ccccc4)c23)c(=O)n2c([nH]c3ccccc32)c1C#N
• InChI: InChI=1S/C29H19N5O7S2/c1-17-21(16-30)28-31-22-11-5-6-13-24(22)34(28)29(35)27(17)33-32-23-12-7-8-18-14-20(42(36,37)38)15-25(26(18)23)41-43(39,40)19-9-3-2-4-10-19/h2-15,31H,1H3,(H,36,37,38)/b33-32+
• InChIKey: RRBZPVLRPGSBLS-ULIFNZDWSA-N
• XLogP: 5.54
• TPSA: 183.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid (CID 136508586) is 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid is Cc1c(/N=N/c2cccc3cc(S(=O)(=O)O)cc(OS(=O)(=O)c4ccccc4)c23)c(=O)n2c([nH]c3ccccc32)c1C#N.

What is the InChIKey of 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is RRBZPVLRPGSBLS-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H19N5O7S2/c1-17-21(16-30)28-31-22-11-5-6-13-24(22)34(28)29(35)27(17)33-32-23-12-7-8-18-14-20(42(36,37)38)15-25(26(18)23)41-43(39,40)19-9-3-2-4-10-19/h2-15,31H,1H3,(H,36,37,38)/b33-32+.

What are the key properties of 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid?

4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 613.63 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyloxy)-5-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136508586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).