About 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136508579) has the molecular formula C25H19N7O5S
and a molecular weight of 529.54 g/mol. Its IUPAC name is 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid |
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| PubChem CID | 136508579 |
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| Molecular Formula | C25H19N7O5S |
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| Molecular Weight | 529.54 g/mol |
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| Exact Mass | 529.12 |
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| IUPAC Name | 4-[[4-[(4-carbamoyl-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)=O |
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| InChI | InChI=1S/C25H19N7O5S/c1-14-21(23(26)33)24-27-19-4-2-3-5-20(19)32(24)25(34)22(14)31-30-16-8-6-15(7-9-16)28-29-17-10-12-18(13-11-17)38(35,36)37/h2-13,27H,1H3,(H2,26,33)(H,35,36,37)/b29-28+,31-30+ |
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| InChIKey | WANIKASZRJYPDJ-DUJDKOHPSA-N |
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| XLogP | 5.27 |
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| TPSA | 184.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.54 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| 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-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid (CID 136508579) is 4-[[4-[(4-carbamoyl-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-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[(4-carbamoyl-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)=O.
What is the InChIKey of 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is WANIKASZRJYPDJ-DUJDKOHPSA-N. The full InChI is InChI=1S/C25H19N7O5S/c1-14-21(23(26)33)24-27-19-4-2-3-5-20(19)32(24)25(34)22(14)31-30-16-8-6-15(7-9-16)28-29-17-10-12-18(13-11-17)38(35,36)37/h2-13,27H,1H3,(H2,26,33)(H,35,36,37)/b29-28+,31-30+.
What are the key properties of 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 529.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-carbamoyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136508579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).