[2-(benzoyloxy)ethyl][2-(decyloxy)-2-oxoethyl]dimethylazanium chloride

• ChemBase ID: 82067
• Molecular Formular: C23H38ClNO4
• Molecular Mass: 428.00512
• Monoisotopic Mass: 427.24893638
• SMILES: [N+](CCOC(=O)c1ccccc1)(CC(=O)OCCCCCCCCCC)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCOC(=O)C[N+](CCOC(=O)c1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C23H38NO4.ClH/c1-4-5-6-7-8-9-10-14-18-27-22(25)20-24(2,3)17-19-28-23(26)21-15-12-11-13-16-21;/h11-13,15-16H,4-10,14,17-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: CRLWBTYDCFYQOU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzoyloxy)ethyl][2-(decyloxy)-2-oxoethyl]dimethylazanium chloride
• IUPAC Traditional name: [2-(benzoyloxy)ethyl][2-(decyloxy)-2-oxoethyl]dimethylazanium chloride
• Synonyms: 2-{1-[2-(decyloxy)-2-oxoethyl]-1,1-dimethylammonio}ethyl benzoate chloride

Database IDs

• MDL Number: MFCD00526270
• PubChem SID: 162069186
• PubChem CID: 2778057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4482191
• LogD (pH = 7.4): 1.4482191
• Log P: 1.4482191
• Molar Refractivity: 124.3493 cm^3
• Polarizability: 44.59883 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true