trimethyl[2-(propanoyloxy)ethyl]azanium iodide

• ChemBase ID: 102708
• Molecular Formular: C8H18INO2
• Molecular Mass: 287.13849
• Monoisotopic Mass: 287.03822682
• SMILES: [I-].CCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCC(=O)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C8H18NO2.HI/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZMFGAUXLTPASPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(propanoyloxy)ethyl]azanium iodide
• IUPAC Traditional name: β-methylacetylcholine iodide
• Synonyms: PROPIONYLCHOLINE IODIDE

Database IDs

• CAS Number: 2494-55-5
• EC Number: 219-665-5
• PubChem SID: 162090282
• PubChem CID: 75611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.520608
• LogD (pH = 7.4): -3.520608
• Log P: -3.520608
• Molar Refractivity: 55.9724 cm^3
• Polarizability: 17.698172 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GA4950000

DETAILS

MP Biomedicals - 02102745

Crystalline

MP Biomedicals - 05218173

MP Biomedicals Rare Chemical collection