4-acetamido-2,2,6,6-tetramethylpiperidin-1-ium-1-olate

• ChemBase ID: 80168
• Molecular Formular: C11H21N2O2
• Molecular Mass: 213.29664
• Monoisotopic Mass: 213.16030292
• SMILES: [N+]1(C(CC(CC1(C)C)NC(=O)C)(C)C)[O-]
• Canonical SMILES: CC(=O)NC1CC(C)(C)[N+](C(C1)(C)C)[O-]
• InChI: InChI=1S/C11H22N2O2/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9/h9,13H,6-7H2,1-5H3,(H,12,14)
• InChIKey: XQMQBVLLFMNORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2,2,6,6-tetramethylpiperidin-1-ium-1-olate
• IUPAC Traditional name: 4-acetamido-2,2,6,6-tetramethylpiperidin-1-ium-1-olate
• Synonyms: 4-(acetylamino)-2,2,6,6-tetramethylhexahydropyridinium-1-olate

Database IDs

• MDL Number: MFCD00829229
• PubChem SID: 162067288
• PubChem CID: 2775873

CALCULATED PROPERTIES

• Acid pKa: 14.723636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15116131
• LogD (pH = 7.4): -0.15040807
• Log P: -0.15039845
• Molar Refractivity: 59.3976 cm^3
• Polarizability: 23.620394 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true