3,4-dimethyl-1-(2-phenylethyl)pyridin-1-ium bromide

• ChemBase ID: 109883
• Molecular Formular: C15H18BrN
• Molecular Mass: 292.21412
• Monoisotopic Mass: 291.06226158
• SMILES: [Br-].Cc1cc[n+](CCc2ccccc2)cc1C
• Canonical SMILES: Cc1cc[n+](cc1C)CCc1ccccc1.[Br-]
• InChI: InChI=1S/C15H18N.BrH/c1-13-8-10-16(12-14(13)2)11-9-15-6-4-3-5-7-15;/h3-8,10,12H,9,11H2,1-2H3;1H/q+1;/p-1
• InChIKey: HNJWEFOUXZGAAM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1-(2-phenylethyl)pyridin-1-ium bromide
• IUPAC Traditional name: 3,4-dimethyl-1-(2-phenylethyl)pyridin-1-ium bromide
• Synonyms: 3,4-DIMETHYL-1-PHENETHYLPYRIDINIUM BROMIDE

Database IDs

• CAS Number: 102-64-7
• PubChem SID: 162095777
• PubChem CID: 21144203

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.14781787
• LogD (pH = 7.4): -0.14781787
• Log P: -0.14781787
• Molar Refractivity: 69.5065 cm^3
• Polarizability: 26.392094 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212884

MP Biomedicals Rare Chemical collection