[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]trimethylazanium iodide

• ChemBase编号: 201889
• 分子式: C14H20INO3
• 平均质量: 377.21797
• 单一同位素质量: 377.04879151
• SMILES: c12cc(C(=O)CC[N+](C)(C)C)ccc1OCCO2.[I-]
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C14H20NO3.HI/c1-15(2,3)7-6-12(16)11-4-5-13-14(10-11)18-9-8-17-13;/h4-5,10H,6-9H2,1-3H3;1H/q+1;/p-1
• InChIKey: NIHVAVKVGGVMDO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]trimethylazanium iodide
• IUPAC传统名: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]trimethylazanium iodide

登记号

• PubChem SID: 164257799
• PubChem CID: 6101182

理论计算性质

• Acid pKa: 15.390226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9897995
• LogD (pH = 7.4): -2.9897995
• Log P: -2.9897995
• 摩尔折射率: 81.4602 cm^3
• 极化性: 27.201742 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 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: Rare Derivatives of Natural Compounds