[(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 178164
• 分子式: C36H40N2
• 平均质量: 500.7162
• 单一同位素质量: 500.31914929
• SMILES: c12c(cccc1CN(C/C(=C/C#CC(C)(C)C)/C=C/CN(Cc1c3c(ccc1)cccc3)C)C)cccc2
• Canonical SMILES: CN(Cc1cccc2c1cccc2)C/C=C/C(=C\C#CC(C)(C)C)/CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C36H40N2/c1-36(2,3)24-12-14-29(26-38(5)28-33-21-11-19-31-17-7-9-23-35(31)33)15-13-25-37(4)27-32-20-10-18-30-16-6-8-22-34(30)32/h6-11,13-23H,25-28H2,1-5H3/b15-13+,29-14+
• InChIKey: YZZQDUPUWRZTLM-YQGGXCSUSA-N

名称和登记号

名称

• IUPAC标准名: [(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-N1,N5-dimethyl-N1,N5-bis(1-naphthalenylmethyl)-2-pentene-1,5-diamine; Terbinafine Dimer Impurity

登记号

• CAS号: 934365-23-8
• PubChem SID: 164234074
• PubChem CID: 11420652

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9202042
• LogD (pH = 7.4): 4.978699
• Log P: 8.439985
• 摩尔折射率: 167.2401 cm^3
• 极化性: 66.30642 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T107510

A dimeric impurity of the antifungal agent Terbinafine (T107500).