{2-[(2-{bis[(2-13C)ethyl]amino}ethyl)disulfanyl]ethyl}bis[(2-13C)ethyl]amine

• ChemBase编号: 178272
• 分子式: C12H28N2S2
• 平均质量: 268.46473935
• 单一同位素质量: 268.18281026
• SMILES: N(CCSSCCN(C[13CH3])C[13CH3])(C[13CH3])C[13CH3]
• Canonical SMILES: [13CH3]CN(CCSSCCN(C[13CH3])C[13CH3])C[13CH3]
• InChI: InChI=1S/C12H28N2S2/c1-5-13(6-2)9-11-15-16-12-10-14(7-3)8-4/h5-12H2,1-4H3/i1+1,2+1,3+1,4+1
• InChIKey: MNAQQAGUKWXGLG-JCDJMFQYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2-{bis[(2-^1^3C)ethyl]amino}ethyl)disulfanyl]ethyl}bis[(2-^1^3C)ethyl]amine
• IUPAC传统名: [2-({2-[bis(2-^1^3C)ethylamino]ethyl}disulfanyl)ethyl]bis(2-^1^3C)ethylamine
• 别名: 2,2'-Dithiobis[N,N-diethyl-ethanamine-13C4; 2,2'''-Dithiobistriethylamine-13C4; 3,10-Diethyl-6,7-dithia-3,10-diazadodecane-13C4; NSC 529154-13C4; Tetraethylcystamine-13C4

登记号

• PubChem SID: 164234182
• PubChem CID: 71752415

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.045721
• LogD (pH = 7.4): -0.8182452
• Log P: 2.305725
• 摩尔折射率: 82.345 cm^3
• 极化性: 32.079433 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: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - T291437

Reagent used in the addition of labelled Thiobistriethylamine.

参考文献

• Evers, M., et al.: Bioorg. Med. Chem. Lett., 13, 4415 (2003)