2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone

C19H20ClN2O+ — CID 3380899

IUPAC2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
SMILESCCCCn1c[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H20ClN2O/c1-2-3-12-21-14-22(18-7-5-4-6-17(18)21)13-19(23)15-8-10-16(20)11-9-15/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyXIXUPJPDWHQATB-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.27
Rot. Bonds6

About 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone

2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone (PubChem CID 3380899) has the molecular formula C19H20ClN2O+ and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
PubChem CID3380899
Molecular FormulaC19H20ClN2O+
Molecular Weight327.84 g/mol
Exact Mass327.13
IUPAC Name2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
SMILESCCCCn1c[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H20ClN2O/c1-2-3-12-21-14-22(18-7-5-4-6-17(18)21)13-19(23)15-8-10-16(20)11-9-15/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyXIXUPJPDWHQATB-UHFFFAOYSA-N
XLogP4.27
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
CID 45053812
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
CID 8854860
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone (CID 3380899) is 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone is CCCCn1c[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone?
The InChIKey is XIXUPJPDWHQATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN2O/c1-2-3-12-21-14-22(18-7-5-4-6-17(18)21)13-19(23)15-8-10-16(20)11-9-15/h4-11,14H,2-3,12-13H2,1H3/q+1.
What are the key properties of 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone?
2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone has a molecular weight of 327.84 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 3380899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).