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

• ChemBase ID: 84385
• Molecular Formular: C10H10BrCl2N3
• Molecular Mass: 323.0165
• Monoisotopic Mass: 320.9435147
• SMILES: [N+]1(C=NC=C1)(Cc1cc(nc(c1)Cl)Cl)C.[Br-]
• Canonical SMILES: Clc1cc(cc(n1)Cl)C[N+]1(C)C=NC=C1.[Br-]
• InChI: InChI=1S/C10H10Cl2N3.BrH/c1-15(3-2-13-7-15)6-8-4-9(11)14-10(12)5-8;/h2-5,7H,6H2,1H3;1H/q+1;/p-1
• InChIKey: NFRWLDAFNHDREJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00208574
• PubChem SID: 162071501
• PubChem CID: 2782014

CALCULATED PROPERTIES

• Acid pKa: 15.312888
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9618118
• LogD (pH = 7.4): -1.9618118
• Log P: -1.9618118
• Molar Refractivity: 74.6307 cm^3
• Polarizability: 23.750776 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true