nitrosobis[3,5,5-trimethyl(1,1-2H2)hexyl]amine

• ChemBase编号: 175453
• 分子式: C18H38N2O
• 平均质量: 298.50712
• 单一同位素质量: 298.29841385
• SMILES: C(CC(CCN(CCC(CC(C)(C)C)C)N=O)C)(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CCN(N=O)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C18H38N2O/c1-15(13-17(3,4)5)9-11-20(19-21)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
• InChIKey: JAXCREYHJGJFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nitrosobis[3,5,5-trimethyl(1,1-^2H₂)hexyl]amine
• IUPAC传统名: nitrosobis[3,5,5-trimethyl(1,1-^2H₂)hexyl]amine
• 别名: 3,5,5-Trimethyl-N-nitroso-N-(3,5,5-trimethylhexyl)-1-hexanamine-d4; Bis(3,5,5-trimethylhexyl)-N-nitrosoamine-d4; N-Nitroso-N,N-di(3,5,5-trimethylhexyl)amine-d4

登记号

• CAS号: 1346603-10-8
• PubChem SID: 164231363
• PubChem CID: 71751128

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2123704
• LogD (pH = 7.4): 6.212851
• Log P: 6.2128572
• 摩尔折射率: 93.3463 cm^3
• 极化性: 36.36673 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Pale Yellow Oil

安全信息

• 保存条件: Amber Vial, Refrigerator

详细说明

Toronto Research Chemicals - N525802

A labelled novel NO-donor of the N-nitrosoamines series. It is suitable for the preparation of N-nitrosoamines and their analogs.