[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]trimethylazanium iodide

• ChemBase编号: 85424
• 分子式: C12H15IN2O2
• 平均质量: 346.16417
• 单一同位素质量: 346.01782573
• SMILES: N1(C(=O)c2ccccc2C1=O)C[N+](C)(C)C.[I-]
• Canonical SMILES: O=C1N(C[N+](C)(C)C)C(=O)c2c1cccc2.[I-]
• InChI: InChI=1S/C12H15N2O2.HI/c1-14(2,3)8-13-11(15)9-6-4-5-7-10(9)12(13)16;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: APUDQRYZXNQBIF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]trimethylazanium iodide
• IUPAC传统名: [(1,3-dioxoisoindol-2-yl)methyl]trimethylazanium iodide
• 别名: 2-[(1,1,1-trimethylammonio)methyl]isoindoline-1,3-dione iodide

登记号

• MDL号: MFCD00832543
• PubChem SID: 162072540
• PubChem CID: 2795367

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.116492
• LogD (pH = 7.4): -3.116492
• Log P: -3.116492
• 摩尔折射率: 72.9537 cm^3
• 极化性: 22.967558 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true