[2-(3,4-dihydro-1H-2-benzopyran-1-carbonyloxy)ethyl]trimethylazanium iodide

• ChemBase编号: 201145
• 分子式: C15H22INO3
• 平均质量: 391.24455
• 单一同位素质量: 391.06444157
• SMILES: C1(c2c(CCO1)cccc2)C(=O)OCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(C1OCCc2c1cccc2)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C15H22NO3.HI/c1-16(2,3)9-11-19-15(17)14-13-7-5-4-6-12(13)8-10-18-14;/h4-7,14H,8-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: DSURAOMXABAONF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dihydro-1H-2-benzopyran-1-carbonyloxy)ethyl]trimethylazanium iodide
• IUPAC传统名: [2-(3,4-dihydro-1H-2-benzopyran-1-carbonyloxy)ethyl]trimethylazanium iodide

登记号

• PubChem SID: 164257055
• PubChem CID: 52993894

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4189475
• LogD (pH = 7.4): -2.4189475
• Log P: -2.4189475
• 摩尔折射率: 85.4664 cm^3
• 极化性: 29.008848 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds