2-(bromomethyl)-1,1-dimethylpiperidin-1-ium bromide

• ChemBase ID: 80414
• Molecular Formular: C8H17Br2N
• Molecular Mass: 287.03528
• Monoisotopic Mass: 284.97277355
• SMILES: [N+]1(C(CBr)CCCC1)(C)C.[Br-]
• Canonical SMILES: BrCC1CCCC[N+]1(C)C.[Br-]
• InChI: InChI=1S/C8H17BrN.BrH/c1-10(2)6-4-3-5-8(10)7-9;/h8H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: NMUOZYTWMBLBIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,1-dimethylpiperidin-1-ium bromide
• IUPAC Traditional name: 2-(bromomethyl)-1,1-dimethylpiperidin-1-ium bromide
• Synonyms: 2-(bromomethyl)-1,1-dimethylhexahydropyridinium bromide

Database IDs

• MDL Number: MFCD00101730
• PubChem SID: 162067534
• PubChem CID: 2776095

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2120488
• Log P: -2.2120488
• Molar Refractivity: 60.0407 cm^3
• Polarizability: 18.874939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.2120488