2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium

C21H18ClN2+ — CID 5072325

IUPAC2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
SMILESClc1ccccc1C[n+]1c(Cc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C21H17ClN2/c22-18-11-5-4-10-17(18)15-24-20-13-7-6-12-19(20)23-21(24)14-16-8-2-1-3-9-16/h1-13H,14-15H2/p+1
InChIKeyYSFVFUTYTKWWRH-UHFFFAOYSA-O
MW333.84 g/mol
LogP4.75
Rot. Bonds4

About 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium

2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium (PubChem CID 5072325) has the molecular formula C21H18ClN2+ and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
PubChem CID5072325
Molecular FormulaC21H18ClN2+
Molecular Weight333.84 g/mol
Exact Mass333.12
IUPAC Name2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
SMILESClc1ccccc1C[n+]1c(Cc2ccccc2)[nH]c2ccccc21
InChIInChI=1S/C21H17ClN2/c22-18-11-5-4-10-17(18)15-24-20-13-7-6-12-19(20)23-21(24)14-16-8-2-1-3-9-16/h1-13H,14-15H2/p+1
InChIKeyYSFVFUTYTKWWRH-UHFFFAOYSA-O
XLogP4.75
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium?
The IUPAC name of 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium (CID 5072325) is 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium is Clc1ccccc1C[n+]1c(Cc2ccccc2)[nH]c2ccccc21.
What is the InChIKey of 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium?
The InChIKey is YSFVFUTYTKWWRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClN2/c22-18-11-5-4-10-17(18)15-24-20-13-7-6-12-19(20)23-21(24)14-16-8-2-1-3-9-16/h1-13H,14-15H2/p+1.
What are the key properties of 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium?
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium has a molecular weight of 333.84 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 5072325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).