1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium

C18H20ClN2+ — CID 91824736

IUPAC1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
SMILESCCCCn1c[n+](Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H20ClN2/c1-2-3-12-20-14-21(18-7-5-4-6-17(18)20)13-15-8-10-16(19)11-9-15/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyOYVMQXZVQSURCP-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.43
Rot. Bonds5

About 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium

1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium (PubChem CID 91824736) has the molecular formula C18H20ClN2+ and a molecular weight of 299.82 g/mol. Its IUPAC name is 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
PubChem CID91824736
Molecular FormulaC18H20ClN2+
Molecular Weight299.82 g/mol
Exact Mass299.13
IUPAC Name1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
SMILESCCCCn1c[n+](Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H20ClN2/c1-2-3-12-20-14-21(18-7-5-4-6-17(18)20)13-15-8-10-16(19)11-9-15/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyOYVMQXZVQSURCP-UHFFFAOYSA-N
XLogP4.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium 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-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3380899
1-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-1-ium chloride
CID 146109991
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium?
The IUPAC name of 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium (CID 91824736) is 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium is CCCCn1c[n+](Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium?
The InChIKey is OYVMQXZVQSURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN2/c1-2-3-12-20-14-21(18-7-5-4-6-17(18)20)13-15-8-10-16(19)11-9-15/h4-11,14H,2-3,12-13H2,1H3/q+1.
What are the key properties of 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium?
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium has a molecular weight of 299.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium is sourced from PubChem (CID 91824736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).