[(2E)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(methoxymethylidene)butylidene]dimethylazanium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 801410
• 分子式: C16H19F6N2O3P
• 平均质量: 432.2978402
• 单一同位素质量: 432.10374843
• SMILES: [P-](F)(F)(F)(F)(F)F.C[N+](=C/C(=C/OC)/CCN1C(=O)c2ccccc2C1=O)C
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CO/C=C(/C=[N+](C)C)\CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H19N2O3.F6P/c1-17(2)10-12(11-21-3)8-9-18-15(19)13-6-4-5-7-14(13)16(18)20;1-7(2,3,4,5)6/h4-7,10-11H,8-9H2,1-3H3;/q+1;-1/b12-11+
• InChIKey: RKLKEBIBEYUIRH-CALJPSDSSA-N

名称和登记号

名称

• IUPAC标准名: [(2E)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(methoxymethylidene)butylidene]dimethylazanium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: [(2E)-4-(1,3-dioxoisoindol-2-yl)-2-(methoxymethylidene)butylidene]dimethylazanium hexafluorophosphate
• 别名: N-((2E)-2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-3-METHOXYPROP-2-ENYLIDENE)-N-METHYLMETHANAMINIUM HEXAFLUOROPHOSPHATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.544266
• LogD (pH = 7.4): -2.544266
• Log P: -2.544266
• 摩尔折射率: 92.9973 cm^3
• 极化性: 30.335705 Å^3
• 极化表面积: 49.62 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

• 纯度: 98%