[2-(acetyloxy)ethyl]trimethylazanium

• ChemBase ID: 2829
• Molecular Formular: C7H16NO2+
• Molecular Mass: 146.20744
• Monoisotopic Mass: 146.11810376
• SMILES: CC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
• InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)ethyl]trimethylazanium
• IUPAC Traditional name: acetylcholine
• Synonyms: Acetylcholine Chloride; Acetylcholine

Database IDs

• CAS Number: 51-84-3
• PubChem SID: 160966277; 46504484
• PubChem CID: 187

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.91
• LOG S: -3.13
• Solubility (Water): 1.36e-01 g/l

DETAILS

DrugBank - DB03128

• Drug Groups: experimental
• Description: A neurotransmitter. Acetylcholine in vertebrates is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. It is generally not used as an administered drug because it is broken down very rapidly by cholinesterases, but it is useful in some ophthalmological applications. [PubChem]