About 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136508581) has the molecular formula C25H17N7O4S
and a molecular weight of 511.52 g/mol. Its IUPAC name is 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid |
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| PubChem CID | 136508581 |
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| Molecular Formula | C25H17N7O4S |
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| Molecular Weight | 511.52 g/mol |
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| Exact Mass | 511.11 |
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| IUPAC Name | 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid |
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| SMILES | Cc1c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N |
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| InChI | InChI=1S/C25H17N7O4S/c1-15-20(14-26)24-27-21-4-2-3-5-22(21)32(24)25(33)23(15)31-30-17-8-6-16(7-9-17)28-29-18-10-12-19(13-11-18)37(34,35)36/h2-13,27H,1H3,(H,34,35,36)/b29-28+,31-30+ |
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| InChIKey | PJZHGAVRUWJGTE-DUJDKOHPSA-N |
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| XLogP | 6.04 |
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| TPSA | 164.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.52 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid (CID 136508581) is 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid is Cc1c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is PJZHGAVRUWJGTE-DUJDKOHPSA-N. The full InChI is InChI=1S/C25H17N7O4S/c1-15-20(14-26)24-27-21-4-2-3-5-22(21)32(24)25(33)23(15)31-30-17-8-6-16(7-9-17)28-29-18-10-12-19(13-11-18)37(34,35)36/h2-13,27H,1H3,(H,34,35,36)/b29-28+,31-30+.
What are the key properties of 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 511.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136508581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).