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

• ChemBase ID: 84381
• Molecular Formular: C12H19BrCl2N2
• Molecular Mass: 342.10266
• Monoisotopic Mass: 340.01086598
• SMILES: n1c(cc(cc1Cl)C[N+](CC)(CC)CC)Cl.[Br-]
• Canonical SMILES: CC[N+](Cc1cc(Cl)nc(c1)Cl)(CC)CC.[Br-]
• InChI: InChI=1S/C12H19Cl2N2.BrH/c1-4-16(5-2,6-3)9-10-7-11(13)15-12(14)8-10;/h7-8H,4-6,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: QYUNTOMFAQUEOS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dichloropyridin-4-yl)methyl]triethylazanium bromide
• IUPAC Traditional name: [(2,6-dichloropyridin-4-yl)methyl]triethylazanium bromide
• Synonyms: [(2,6-dichloro-4-pyridyl)methyl](triethyl)ammonium bromide

Database IDs

• MDL Number: MFCD00208577
• PubChem SID: 162071497
• PubChem CID: 2782002

CALCULATED PROPERTIES

• Acid pKa: 16.530874
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.7464989
• LogD (pH = 7.4): -0.7464989
• Log P: -0.7464989
• Molar Refractivity: 84.3354 cm^3
• Polarizability: 27.64331 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true