(NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide

• ChemBase编号: 265209
• 分子式: C27H41BrN2S
• 平均质量: 505.59684
• 单一同位素质量: 504.21738232
• SMILES: [NH+](=C(\NCc1ccc(cc1)C)/SCCCCCCCCCCCC)\c1ccccc1.[Br-]
• Canonical SMILES: CCCCCCCCCCCCS/C(=[NH+]/c1ccccc1)/NCc1ccc(cc1)C.[Br-]
• InChI: InChI=1S/C27H40N2S.BrH/c1-3-4-5-6-7-8-9-10-11-15-22-30-27(29-26-16-13-12-14-17-26)28-23-25-20-18-24(2)19-21-25;/h12-14,16-21H,3-11,15,22-23H2,1-2H3,(H,28,29);1H
• InChIKey: WPWLRJGABZRYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide
• IUPAC传统名: (NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide
• 别名: (NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide

登记号

• MDL号: MFCD14705705
• PubChem SID: 164321119
• PubChem CID: 47002348

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 9.574773
• LogD (pH = 7.4): 9.75191
• Log P: 9.754732
• 摩尔折射率: 145.6128 cm^3
• 极化性: 52.77991 Å^3
• 极化表面积: 26.0 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 10.409

产品相关信息

• 纯度: 95%