(E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide

• ChemBase编号: 264563
• 分子式: C25H45BrN2S
• 平均质量: 485.6072
• 单一同位素质量: 484.24868245
• SMILES: C(=[NH+]\CCCC)(\NCc1ccc(cc1)C)/SCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCC/[NH+]=C(\NCc1ccc(cc1)C)/SCCCCCCCCCCCC.[Br-]
• InChI: InChI=1S/C25H44N2S.BrH/c1-4-6-8-9-10-11-12-13-14-15-21-28-25(26-20-7-5-2)27-22-24-18-16-23(3)17-19-24;/h16-19H,4-15,20-22H2,1-3H3,(H,26,27);1H
• InChIKey: HKNFCDMSKKQTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide
• IUPAC传统名: (E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide
• 别名: (E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide

登记号

• MDL号: MFCD13368245
• PubChem SID: 164320473
• PubChem CID: 47002228

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 6.894816
• LogD (pH = 7.4): 7.905917
• Log P: 9.25321
• 摩尔折射率: 139.7088 cm^3
• 极化性: 50.57351 Å^3
• 极化表面积: 26.0 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 10.561

产品相关信息

• 纯度: 95%