5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)pentanamide

• ChemBase编号: 162106
• 分子式: C18H33N3O6S
• 平均质量: 419.53612
• 单一同位素质量: 419.20900679
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H33N3O6S/c22-6-8-26-10-12-27-11-9-25-7-5-19-16(23)4-2-1-3-15-17-14(13-28-15)20-18(24)21-17/h14-15,17,22H,1-13H2,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
• InChIKey: ZXIIDTTUJDVFCP-ZOBUZTSGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)pentanamide
• 别名: 1-Biotinylamino-3,6,9-trioxaundecane-11-ol

登记号

• PubChem SID: 162256241
• PubChem CID: 40634955

理论计算性质

• Acid pKa: 13.480682
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0948721
• LogD (pH = 7.4): -1.0948718
• Log P: -1.0948714
• 摩尔折射率: 106.1926 cm^3
• 极化性: 41.86879 Å^3
• 极化表面积: 118.15 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White to Off-White Solid
• 熔点: 97-100°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B395060

A membrane impermeable Biotinylation reagent.