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

• ChemBase编号: 198968
• 分子式: C16H24INO3
• 平均质量: 405.27113
• 单一同位素质量: 405.08009163
• SMILES: C1(c2c(CCO1)cccc2)C(=O)OCCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(C1OCCc2c1cccc2)OCCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H24NO3.HI/c1-17(2,3)10-6-11-20-16(18)15-14-8-5-4-7-13(14)9-12-19-15;/h4-5,7-8,15H,6,9-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: JOKVPRXTDFMXOA-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164254878
• PubChem CID: 52993859

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3589876
• LogD (pH = 7.4): -2.3589876
• Log P: -2.3589876
• 摩尔折射率: 90.3318 cm^3
• 极化性: 30.849026 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 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