1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile

C25H16ClN6+ — CID 4184635

IUPAC1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c(N)[n+]2c1[nH]c1ccccc12
InChIInChI=1S/C25H15ClN6/c26-16-8-2-1-7-14(16)21-15(13-27)25-31-19-11-5-6-12-20(19)32(25)23(28)22(21)24-29-17-9-3-4-10-18(17)30-24/h1-12H,(H3,28,29,30,31)/p+1
InChIKeyITYAONAKIIQKAF-UHFFFAOYSA-O
MW435.90 g/mol
LogP5.22
Rot. Bonds2

About 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile

1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile (PubChem CID 4184635) has the molecular formula C25H16ClN6+ and a molecular weight of 435.90 g/mol. Its IUPAC name is 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile.

Molecular Properties

Compound Name1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
PubChem CID4184635
Molecular FormulaC25H16ClN6+
Molecular Weight435.90 g/mol
Exact Mass435.11
IUPAC Name1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c(N)[n+]2c1[nH]c1ccccc12
InChIInChI=1S/C25H15ClN6/c26-16-8-2-1-7-14(16)21-15(13-27)25-31-19-11-5-6-12-20(19)32(25)23(28)22(21)24-29-17-9-3-4-10-18(17)30-24/h1-12H,(H3,28,29,30,31)/p+1
InChIKeyITYAONAKIIQKAF-UHFFFAOYSA-O
XLogP5.22
TPSA98.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 73346261
2-amino-6-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 73347759
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CID 127029291
2-amino-6-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
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2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
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2-(4-chloro-2,3,6-trifluorophenyl)-1H-benzimidazole
CID 168555540
3-(1H-benzimidazol-2-yl)-6-(dimethylamino)-2-fluorobenzonitrile
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2-phenyl-1H-benzimidazole;zinc
CID 174639851

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The IUPAC name of 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile (CID 4184635) is 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile.
What is the SMILES notation for 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The canonical SMILES for 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile is N#Cc1c(-c2ccccc2Cl)c(-c2nc3ccccc3[nH]2)c(N)[n+]2c1[nH]c1ccccc12.
What is the InChIKey of 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The InChIKey is ITYAONAKIIQKAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H15ClN6/c26-16-8-2-1-7-14(16)21-15(13-27)25-31-19-11-5-6-12-20(19)32(25)23(28)22(21)24-29-17-9-3-4-10-18(17)30-24/h1-12H,(H3,28,29,30,31)/p+1.
What are the key properties of 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile has a molecular weight of 435.90 g/mol, XLogP of 5.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile is sourced from PubChem (CID 4184635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).