bis(5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium) sulfate

• ChemBase编号: 102376
• 分子式: C38H46N4O6S
• 平均质量: 686.86004
• 单一同位素质量: 686.31380621
• SMILES: OC(C1CC2CC[NH+]1CC2C=C)c1ccnc2ccccc12.OC(C1CC2CC[NH+]1CC2C=C)c1ccnc2ccccc12.[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].C=CC1C[NH+]2CCC1CC2C(c1ccnc2c1cccc2)O.C=CC1C[NH+]2CCC1CC2C(c1ccnc2c1cccc2)O
• InChI: InChI=1S/2C19H22N2O.H2O4S/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)
• InChIKey: WBBHOISPYYYBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium) sulfate
• IUPAC传统名: bis(5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium) sulfate
• 别名: Cinchonan-9(S)-ol hemisulfate salt; CINCHONINE

登记号

• CAS号: 5949-16-6
• EC号: 227-708-4
• PubChem SID: 162088425
• PubChem CID: 22228

理论计算性质

• Acid pKa: 13.8773155
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.60487753
• LogD (pH = 7.4): 0.92435837
• Log P: 2.6711352
• 摩尔折射率: 99.2473 cm^3
• 极化性: 35.79524 Å^3
• 极化表面积: 37.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02101390

Hemisulfate
Crystalline