[(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)ethyl]trimethylazanium chloride

• ChemBase ID: 174283
• Molecular Formular: C15H25ClN2O2
• Molecular Mass: 300.8242
• Monoisotopic Mass: 300.16045573
• SMILES: c1cc(cc(c1)[C@@H]([N+](C)(C)C)C)OC(=O)N(CC)C.[Cl-]
• Canonical SMILES: CCN(C(=O)Oc1cccc(c1)[C@@H]([N+](C)(C)C)C)C.[Cl-]
• InChI: InChI=1S/C15H25N2O2.ClH/c1-7-16(3)15(18)19-14-10-8-9-13(11-14)12(2)17(4,5)6;/h8-12H,7H2,1-6H3;1H/q+1;/p-1/t12-;/m0./s1
• InChIKey: QKUAWLCQYQLVJP-YDALLXLXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)ethyl]trimethylazanium chloride
• Synonyms: (S)-1-[3-(Ethylmethylcarbamoyloxy)phenyl]ethyl]trimethylammonium Chloride; N-Methyl Rivastigmine Chloride

Database IDs

• PubChem SID: 164230193
• PubChem CID: 71750575

CALCULATED PROPERTIES

• Acid pKa: 17.581963
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7532434
• LogD (pH = 7.4): -1.7532434
• Log P: -1.7532434
• Molar Refractivity: 89.2842 cm^3
• Polarizability: 30.231459 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326340

A related compound of Rivastigmine (R541000), a cholinesterase inhibitor.