2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

C26H19N7O8S2 — CID 136608079

About 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136608079) has the molecular formula C26H19N7O8S2 and a molecular weight of 621.61 g/mol. Its IUPAC name is 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 136608079
• Molecular Formula: C26H19N7O8S2
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.07
• IUPAC Name: 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(S(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1
• InChI: InChI=1S/C26H19N7O8S2/c1-14-17(13-27)25-28-18-5-3-4-6-21(18)33(25)26(34)24(14)32-31-20-11-22(39-2)19(12-23(20)43(36,37)38)30-29-15-7-9-16(10-8-15)42-41-40-35/h3-12,28,35H,1-2H3,(H,36,37,38)/b30-29+,32-31+
• InChIKey: XMJYGBMCDKDXCP-PNBBGTCESA-N
• XLogP: 6.48
• TPSA: 212.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (CID 136608079) is 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(S(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1.

What is the InChIKey of 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is XMJYGBMCDKDXCP-PNBBGTCESA-N. The full InChI is InChI=1S/C26H19N7O8S2/c1-14-17(13-27)25-28-18-5-3-4-6-21(18)33(25)26(34)24(14)32-31-20-11-22(39-2)19(12-23(20)43(36,37)38)30-29-15-7-9-16(10-8-15)42-41-40-35/h3-12,28,35H,1-2H3,(H,36,37,38)/b30-29+,32-31+.

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

2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 621.61 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136608079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).