(2-hydroxyethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium chloride

• ChemBase ID: 82063
• Molecular Formular: C16H32ClNO3
• Molecular Mass: 321.88318
• Monoisotopic Mass: 321.20707157
• SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)C[N+](CCO)(C)C.[Cl-]
• Canonical SMILES: OCC[N+](CC(=O)OC1CC(C)CCC1C(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C16H32NO3.ClH/c1-12(2)14-7-6-13(3)10-15(14)20-16(19)11-17(4,5)8-9-18;/h12-15,18H,6-11H2,1-5H3;1H/q+1;/p-1
• InChIKey: QKDYCKGYDNRAMT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium chloride
• IUPAC Traditional name: (2-hydroxyethyl)({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl})dimethylazanium chloride
• Synonyms: (2-hydroxyethyl){2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}dimethylammonium chloride

Database IDs

• MDL Number: MFCD00526262
• PubChem SID: 162069182
• PubChem CID: 2778047

CALCULATED PROPERTIES

• Acid pKa: 13.967678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8555416
• LogD (pH = 7.4): -1.8555393
• Log P: -1.8555416
• Molar Refractivity: 92.2317 cm^3
• Polarizability: 32.318214 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true