trimethyl[2-(propanoyloxy)ethyl]azanium bromide

• ChemBase ID: 112062
• Molecular Formular: C8H18BrNO2
• Molecular Mass: 240.13802
• Monoisotopic Mass: 239.05209082
• SMILES: [Br-].CCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCC(=O)OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C8H18NO2.BrH/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
• InChIKey: UTLQQOHOKLDRSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16332-26-6
• PubChem SID: 162096891
• PubChem CID: 3014930

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

DETAILS

MP Biomedicals - 05222367

MP Biomedicals Rare Chemical collection