4-(2-hydroxypropan-2-yl)-1,1-dimethylpiperidin-1-ium bromide

• ChemBase ID: 83484
• Molecular Formular: C10H22BrNO
• Molecular Mass: 252.19178
• Monoisotopic Mass: 251.08847633
• SMILES: [N+]1(CCC(C(O)(C)C)CC1)(C)C.[Br-]
• Canonical SMILES: C[N+]1(C)CCC(CC1)C(O)(C)C.[Br-]
• InChI: InChI=1S/C10H22NO.BrH/c1-10(2,12)9-5-7-11(3,4)8-6-9;/h9,12H,5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: PGTODZSYQQJGOD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxypropan-2-yl)-1,1-dimethylpiperidin-1-ium bromide
• IUPAC Traditional name: 4-(2-hydroxypropan-2-yl)-1,1-dimethylpiperidin-1-ium bromide
• Synonyms: 2-(1,1-dimethylhexahydropyridinium-4-yl)propan-2-ol bromide

Database IDs

• MDL Number: MFCD00100901
• PubChem SID: 162070602
• PubChem CID: 2780372

CALCULATED PROPERTIES

• Acid pKa: 15.045363
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.496355
• LogD (pH = 7.4): -3.4963548
• Log P: -3.496355
• Molar Refractivity: 63.501 cm^3
• Polarizability: 20.503126 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true