1-benzyl-3,4-dimethylpyridin-1-ium chloride

• ChemBase ID: 161521
• Molecular Formular: C14H16ClN
• Molecular Mass: 233.73654
• Monoisotopic Mass: 233.0971272
• SMILES: c1c(c(cc[n+]1Cc1ccccc1)C)C.[Cl-]
• Canonical SMILES: Cc1cc[n+](cc1C)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C14H16N.ClH/c1-12-8-9-15(10-13(12)2)11-14-6-4-3-5-7-14;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
• InChIKey: CPRRKBQRSXJSFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,4-dimethylpyridin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-3,4-dimethylpyridin-1-ium chloride
• Synonyms: 3,4-Dimethyl-1-(phenylmethyl)-pyridinium Chloride; 1-Benzyl-3,4-dimethylpyridinium Chloride; 3,4-Dimethyl-1-(phenylmethyl)pyridinium Chloride; N-(Phenylmethyl)-3,4-dimethylpyridinium Chloride; 1-Benzyl-3,4-dimethyl-pyridinium Chloride

Database IDs

• CAS Number: 22185-44-0
• PubChem SID: 162255656
• PubChem CID: 13978617

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.43647906
• LogD (pH = 7.4): -0.43647906
• Log P: -0.43647906
• Molar Refractivity: 64.7515 cm^3
• Polarizability: 24.613852 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true