2-methyl-4,6-diphenyl-1-propylpyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95451
• 分子式: C21H22BF4N
• 平均质量: 375.2106928
• 单一同位素质量: 375.17814299
• SMILES: [n+]1(c(cc(cc1c1ccccc1)c1ccccc1)C)CCC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCC[n+]1c(C)cc(cc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N.BF4/c1-3-14-22-17(2)15-20(18-10-6-4-7-11-18)16-21(22)19-12-8-5-9-13-19;2-1(3,4)5/h4-13,15-16H,3,14H2,1-2H3;/q+1;-1
• InChIKey: XXEXTFHKIXGAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4,6-diphenyl-1-propylpyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 2-methyl-4,6-diphenyl-1-propylpyridin-1-ium tetrafluoroborate
• 别名: 2-methyl-4,6-diphenyl-1-propylpyridinium tetrafluoroborate

登记号

• MDL号: MFCD00204342
• PubChem SID: 162082100
• PubChem CID: 2779805

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.57150817
• LogD (pH = 7.4): 0.57150817
• Log P: 0.57150817
• 摩尔折射率: 94.32 cm^3
• 极化性: 39.141243 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true