2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride

C19H27ClN2 — CID 68629266

IUPAC2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride
SMILES[Cl-].c1ccc2c(c1)[nH]c(C1CCCCC1)[n+]2C1CCCCC1
InChIInChI=1S/C19H26N2.ClH/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h7-8,13-16H,1-6,9-12H2;1H
InChIKeyYYDSKPKPDCONQU-UHFFFAOYSA-N
MW318.89 g/mol
LogP2.01
Rot. Bonds2

About 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride

2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride (PubChem CID 68629266) has the molecular formula C19H27ClN2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride.

Molecular Properties

Compound Name2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride
PubChem CID68629266
Molecular FormulaC19H27ClN2
Molecular Weight318.89 g/mol
Exact Mass318.19
IUPAC Name2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride
SMILES[Cl-].c1ccc2c(c1)[nH]c(C1CCCCC1)[n+]2C1CCCCC1
InChIInChI=1S/C19H26N2.ClH/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h7-8,13-16H,1-6,9-12H2;1H
InChIKeyYYDSKPKPDCONQU-UHFFFAOYSA-N
XLogP2.01
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride 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 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride?
The IUPAC name of 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride (CID 68629266) is 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride.
What is the SMILES notation for 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride?
The canonical SMILES for 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride is [Cl-].c1ccc2c(c1)[nH]c(C1CCCCC1)[n+]2C1CCCCC1.
What is the InChIKey of 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride?
The InChIKey is YYDSKPKPDCONQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2.ClH/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h7-8,13-16H,1-6,9-12H2;1H.
What are the key properties of 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride?
2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride has a molecular weight of 318.89 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyclohexyl-1H-benzimidazol-3-ium chloride is sourced from PubChem (CID 68629266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).