3-(benzylcarbamoyl)-1-(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)pyridin-1-ium chloride

• ChemBase ID: 82068
• Molecular Formular: C25H33ClN2O3
• Molecular Mass: 444.99412
• Monoisotopic Mass: 444.21797061
• SMILES: [n+]1(cccc(c1)C(=O)NCc1ccccc1)CC(=O)OC1C(CCC(C1)C)C(C)C.[Cl-]
• Canonical SMILES: CC1CCC(C(C1)OC(=O)C[n+]1cccc(c1)C(=O)NCc1ccccc1)C(C)C.[Cl-]
• InChI: InChI=1S/C25H32N2O3.ClH/c1-18(2)22-12-11-19(3)14-23(22)30-24(28)17-27-13-7-10-21(16-27)25(29)26-15-20-8-5-4-6-9-20;/h4-10,13,16,18-19,22-23H,11-12,14-15,17H2,1-3H3;1H
• InChIKey: LNTIOIBAMZITIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylcarbamoyl)-1-(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)pyridin-1-ium chloride
• IUPAC Traditional name: 3-(benzylcarbamoyl)-1-{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}pyridin-1-ium chloride
• Synonyms: 2-isopropyl-5-methylcyclohexyl 2-{3-[(benzylamino)carbonyl]pyridinium-1-yl}acetate chloride

Database IDs

• MDL Number: MFCD00526274
• PubChem SID: 162069187
• PubChem CID: 2778059

CALCULATED PROPERTIES

• Acid pKa: 12.150693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.417722
• LogD (pH = 7.4): 0.41771525
• Log P: 0.41772208
• Molar Refractivity: 118.6819 cm^3
• Polarizability: 46.065964 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true