1-{[4-(dimethylamino)phenyl]methyl}-2,6-diethyl-4-phenylpyridin-1-ium; tetrafluoroboranuide

• ChemBase编号: 95846
• 分子式: C24H29BF4N2
• 平均质量: 432.3050728
• 单一同位素质量: 432.23599222
• SMILES: [n+]1(c(cc(cc1CC)c1ccccc1)CC)Cc1ccc(cc1)N(C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCc1cc(cc([n+]1Cc1ccc(cc1)N(C)C)CC)c1ccccc1
• InChI: InChI=1S/C24H29N2.BF4/c1-5-22-16-21(20-10-8-7-9-11-20)17-23(6-2)26(22)18-19-12-14-24(15-13-19)25(3)4;2-1(3,4)5/h7-17H,5-6,18H2,1-4H3;/q+1;-1
• InChIKey: IRRNHQPQZFIVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)phenyl]methyl}-2,6-diethyl-4-phenylpyridin-1-ium; tetrafluoroboranuide
• IUPAC传统名: 1-{[4-(dimethylamino)phenyl]methyl}-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
• 别名: 2,6-Diethyl-N-(4-dimethylaminobenzyl)-4-phenylpyridinium tetrafluoroborate

登记号

• MDL号: MFCD01313755
• PubChem SID: 162082495
• PubChem CID: 2780508

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.009633
• LogD (pH = 7.4): 1.0238763
• Log P: 1.024061
• 摩尔折射率: 113.1697 cm^3
• 极化性: 44.18053 Å^3
• 极化表面积: 7.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true