(E)-N'-(furan-2-ylmethyl)(dodecylsulfanyl)methanimidamide hydrobromide

• ChemBase编号: 265536
• 分子式: C18H33BrN2OS
• 平均质量: 405.43642
• 单一同位素质量: 404.14969669
• SMILES: C(=N\Cc1occc1)(/SCCCCCCCCCCCC)\N.Br
• Canonical SMILES: CCCCCCCCCCCCS/C(=N/Cc1ccco1)/N.Br
• InChI: InChI=1S/C18H32N2OS.BrH/c1-2-3-4-5-6-7-8-9-10-11-15-22-18(19)20-16-17-13-12-14-21-17;/h12-14H,2-11,15-16H2,1H3,(H2,19,20);1H
• InChIKey: ZCFPYCBHKAUJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-(furan-2-ylmethyl)(dodecylsulfanyl)methanimidamide hydrobromide
• IUPAC传统名: (E)-N'-(furan-2-ylmethyl)dodecylsulfanylmethanimidamide hydrobromide
• 别名: (dodecylsulfanyl)-N'-(furan-2-ylmethyl)methanimidamide hydrobromide

登记号

• MDL号: MFCD14705782
• PubChem SID: 164321446
• PubChem CID: 47002434

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9178014
• LogD (pH = 7.4): 5.214904
• Log P: 6.198527
• 摩尔折射率: 97.1954 cm^3
• 极化性: 37.926243 Å^3
• 极化表面积: 51.52 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 75 - 77°C
• 疏水性(logP): 7.895

产品相关信息

• 纯度: 95%