1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride

C24H33ClN2O — CID 10692407

IUPAC1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride
SMILESCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C24H33N2O.ClH/c1-2-3-4-5-6-7-13-18-27-21-26-20-25(19-22-14-9-8-10-15-22)23-16-11-12-17-24(23)26;/h8-12,14-17,20H,2-7,13,18-19,21H2,1H3;1H/q+1;/p-1
InChIKeyVHABQFXNJVGANJ-UHFFFAOYSA-M
MW400.99 g/mol
LogP2.71
Rot. Bonds12

About 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride

1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride (PubChem CID 10692407) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride
PubChem CID10692407
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC Name1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride
SMILESCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C24H33N2O.ClH/c1-2-3-4-5-6-7-13-18-27-21-26-20-25(19-22-14-9-8-10-15-22)23-16-11-12-17-24(23)26;/h8-12,14-17,20H,2-7,13,18-19,21H2,1H3;1H/q+1;/p-1
InChIKeyVHABQFXNJVGANJ-UHFFFAOYSA-M
XLogP2.71
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(nonoxymethyl)benzimidazol-1-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 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride (CID 10692407) is 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride is CCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride?
The InChIKey is VHABQFXNJVGANJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N2O.ClH/c1-2-3-4-5-6-7-13-18-27-21-26-20-25(19-22-14-9-8-10-15-22)23-16-11-12-17-24(23)26;/h8-12,14-17,20H,2-7,13,18-19,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride?
1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride has a molecular weight of 400.99 g/mol, XLogP of 2.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(nonoxymethyl)benzimidazol-1-ium chloride is sourced from PubChem (CID 10692407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).