[2-(benzoyloxy)ethyl]trimethylazanium iodide

• ChemBase ID: 295815
• Molecular Formular: C12H18INO2
• Molecular Mass: 335.18129
• Monoisotopic Mass: 335.03822682
• SMILES: C[N+](C)(C)CCOC(=O)c1ccccc1.[I-]
• Canonical SMILES: O=C(c1ccccc1)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C12H18NO2.HI/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: XILQCEGWGBSDSH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzoyloxy)ethyl]trimethylazanium iodide
• IUPAC Traditional name: [2-(benzoyloxy)ethyl]trimethylazanium iodide
• Synonyms: (2-Benzoyloxyethyl)trimethylammonium iodide; Benzoylcholine iodide; 碘化苯甲酰胆碱

Database IDs

• CAS Number: 17518-43-3
• EC Number: 241-517-3
• MDL Number: MFCD00038726
• Beilstein Number: 3576708
• PubChem SID: 180681346
• PubChem CID: 87143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.1669693
• LogD (pH = 7.4): -2.1669693
• Log P: -2.1669693
• Molar Refractivity: 72.016 cm^3
• Polarizability: 23.575409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 245°C dec.

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• Safety Statements: 22-24/25
• TSCA Listed: 是

Product Information

• Purity: 98+%