(5-methylheptan-3-yl)[2-({2-[(5-methylheptan-3-yl)amino]ethyl}amino)ethyl]amine

• ChemBase编号: 106745
• 分子式: C20H45N3
• 平均质量: 327.5914
• 单一同位素质量: 327.36134846
• SMILES: CCC(C)CC(CC)NCCNCCNC(CC)CC(C)CC
• Canonical SMILES: CCC(CC(CC)C)NCCNCCNC(CC(CC)C)CC
• InChI: InChI=1S/C20H45N3/c1-7-17(5)15-19(9-3)22-13-11-21-12-14-23-20(10-4)16-18(6)8-2/h17-23H,7-16H2,1-6H3
• InChIKey: NMBBQDUTKBTCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methylheptan-3-yl)[2-({2-[(5-methylheptan-3-yl)amino]ethyl}amino)ethyl]amine
• IUPAC传统名: (5-methylheptan-3-yl)[2-({2-[(5-methylheptan-3-yl)amino]ethyl}amino)ethyl]amine
• 别名: N1,N3-bis(1-ETHYL-3-METHYLPENTYL)DIETHYLENETRIAMINE

登记号

• PubChem SID: 162105975
• PubChem CID: 44135404

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3926165
• LogD (pH = 7.4): 0.02407659
• Log P: 5.067483
• 摩尔折射率: 104.074196 cm^3
• 极化性: 42.23267 Å^3
• 极化表面积: 36.09 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05201284

MP Biomedicals Rare Chemical collection