benzyl[(2,6-dichloropyridin-4-yl)methyl]dimethylazanium bromide

• ChemBase ID: 84384
• Molecular Formular: C15H17BrCl2N2
• Molecular Mass: 376.11888
• Monoisotopic Mass: 373.99521591
• SMILES: n1c(cc(cc1Cl)C[N+](Cc1ccccc1)(C)C)Cl.[Br-]
• Canonical SMILES: Clc1nc(Cl)cc(c1)C[N+](Cc1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C15H17Cl2N2.BrH/c1-19(2,10-12-6-4-3-5-7-12)11-13-8-14(16)18-15(17)9-13;/h3-9H,10-11H2,1-2H3;1H/q+1;/p-1
• InChIKey: VSVOZTCNRZCZKI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2,6-dichloropyridin-4-yl)methyl]dimethylazanium bromide
• IUPAC Traditional name: benzyl[(2,6-dichloropyridin-4-yl)methyl]dimethylazanium bromide
• Synonyms: benzyl[(2,6-dichloro-4-pyridyl)methyl]dimethylammonium bromide

Database IDs

• MDL Number: MFCD00103351
• PubChem SID: 162071500
• PubChem CID: 2782011

CALCULATED PROPERTIES

• Acid pKa: 16.066914
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.092449635
• LogD (pH = 7.4): -0.092449635
• Log P: -0.092449635
• Molar Refractivity: 94.7022 cm^3
• Polarizability: 31.69483 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true