[2-(acetyloxy)ethyl]trimethylazanium

• ChemBase编号: 2829
• 分子式: C7H16NO2+
• 平均质量: 146.20744
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [2-(acetyloxy)ethyl]trimethylazanium
• IUPAC传统名: acetylcholine
• 别名: Acetylcholine Chloride; Acetylcholine

登记号

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -4.2211437
• LogD (pH = 7.4): -4.2211437
• Log P: -4.2211437
• 摩尔折射率: 51.3455 cm^3
• 极化性: 15.861634 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.91
• LOG S: -3.13
• 溶解度: 1.36e-01 g/l

详细说明

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]