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

• ChemBase ID: 84383
• Molecular Formular: C15H17BrCl2N2
• Molecular Mass: 376.11888
• Monoisotopic Mass: 373.99521591
• SMILES: [n+]1(ccc(cc1)C(C)(C)C)Cc1cc(nc(c1)Cl)Cl.[Br-]
• Canonical SMILES: CC(c1cc[n+](cc1)Cc1cc(Cl)nc(c1)Cl)(C)C.[Br-]
• InChI: InChI=1S/C15H17Cl2N2.BrH/c1-15(2,3)12-4-6-19(7-5-12)10-11-8-13(16)18-14(17)9-11;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: CUBDWRCUNCMKPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207316
• PubChem SID: 162071499
• PubChem CID: 2782008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5125057
• LogD (pH = 7.4): 0.5125057
• Log P: 0.5125057
• Molar Refractivity: 82.9103 cm^3
• Polarizability: 31.272585 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true