[2-(acetyloxy)ethyl]tris(2H3)methylazanium bromide

• ChemBase ID: 159204
• Molecular Formular: C7H16BrNO2
• Molecular Mass: 226.11144
• Monoisotopic Mass: 225.03644076
• SMILES: C(=O)(OCC[N+](C)(C)C)C.[Br-]
• Canonical SMILES: CC(=O)OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZEHGKSPCAMLJDC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethyl]tris(^2H₃)methylazanium bromide
• IUPAC Traditional name: [2-(acetyloxy)ethyl]tris(^2H₃)methylazanium bromide
• Synonyms: 2-(Acetyloxy)-N,N,N,-trimethylethanaminium-d9 Bromide; Pragmoline-d9; Tonocholin B-d9; Acetylcholine-d9 Bromide

Database IDs

• CAS Number: 93449-32-2
• PubChem SID: 162253339
• PubChem CID: 45038079

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.2211437
• LogD (pH = 7.4): -4.2211437
• Log P: -4.2211437
• Molar Refractivity: 51.3455 cm^3
• Polarizability: 15.861634 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Alcohol; Water,
• Apperance: Crystalline Solid,

DETAILS

Toronto Research Chemicals - A172052

Cholinergic.