1-[(2,6-dichloropyridin-4-yl)methyl]pyridin-1-ium bromide

• ChemBase ID: 84382
• Molecular Formular: C11H9BrCl2N2
• Molecular Mass: 320.01256
• Monoisotopic Mass: 317.93261566
• SMILES: n1c(cc(cc1Cl)C[n+]1ccccc1)Cl.[Br-]
• Canonical SMILES: Clc1cc(C[n+]2ccccc2)cc(n1)Cl.[Br-]
• InChI: InChI=1S/C11H9Cl2N2.BrH/c12-10-6-9(7-11(13)14-10)8-15-4-2-1-3-5-15;/h1-7H,8H2;1H/q+1;/p-1
• InChIKey: VWLCLNIUCLKTDI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichloropyridin-4-yl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-[(2,6-dichloropyridin-4-yl)methyl]pyridin-1-ium bromide
• Synonyms: 1-[(2,6-dichloro-4-pyridyl)methyl]pyridinium bromide

Database IDs

• MDL Number: MFCD00207315
• PubChem SID: 162071498
• PubChem CID: 2782005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0325506
• LogD (pH = 7.4): -1.0325506
• Log P: -1.0325506
• Molar Refractivity: 64.2444 cm^3
• Polarizability: 24.00259 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true