4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid

C25H15Cl2N7O4S — CID 136508590

IUPAC4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
SMILESCc1c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)c(=O)n2c([nH]c3cc(Cl)c(Cl)cc32)c1C#N
InChIInChI=1S/C25H15Cl2N7O4S/c1-13-18(12-28)24-29-21-10-19(26)20(27)11-22(21)34(24)25(35)23(13)33-32-15-4-2-14(3-5-15)30-31-16-6-8-17(9-7-16)39(36,37)38/h2-11,29H,1H3,(H,36,37,38)/b31-30+,33-32+
InChIKeyGQEUNOXYRZZRQG-CJQWSLHQSA-N
MW580.41 g/mol
LogP7.35
Rot. Bonds5

About 4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid

4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136508590) has the molecular formula C25H15Cl2N7O4S and a molecular weight of 580.41 g/mol. Its IUPAC name is 4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
PubChem CID136508590
Molecular FormulaC25H15Cl2N7O4S
Molecular Weight580.41 g/mol
Exact Mass579.03
IUPAC Name4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
SMILESCc1c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)c(=O)n2c([nH]c3cc(Cl)c(Cl)cc32)c1C#N
InChIInChI=1S/C25H15Cl2N7O4S/c1-13-18(12-28)24-29-21-10-19(26)20(27)11-22(21)34(24)25(35)23(13)33-32-15-4-2-14(3-5-15)30-31-16-6-8-17(9-7-16)39(36,37)38/h2-11,29H,1H3,(H,36,37,38)/b31-30+,33-32+
InChIKeyGQEUNOXYRZZRQG-CJQWSLHQSA-N
XLogP7.35
TPSA164.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.41
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(7,8-dichloro-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-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid (CID 136508590) is 4-[[4-[(7,8-dichloro-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-[(7,8-dichloro-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-[(7,8-dichloro-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]c3cc(Cl)c(Cl)cc32)c1C#N.
What is the InChIKey of 4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is GQEUNOXYRZZRQG-CJQWSLHQSA-N. The full InChI is InChI=1S/C25H15Cl2N7O4S/c1-13-18(12-28)24-29-21-10-19(26)20(27)11-22(21)34(24)25(35)23(13)33-32-15-4-2-14(3-5-15)30-31-16-6-8-17(9-7-16)39(36,37)38/h2-11,29H,1H3,(H,36,37,38)/b31-30+,33-32+.
What are the key properties of 4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid?
4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 580.41 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(7,8-dichloro-4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136508590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).