3-(ethyldimethylazaniumyl)propane-1-sulfonate

• ChemBase编号: 2346
• 分子式: C7H17NO3S
• 平均质量: 195.27978
• 单一同位素质量: 195.09291441
• SMILES: CC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
• InChIKey: NNCRHRDBFDCWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethyldimethylazaniumyl)propane-1-sulfonate
• IUPAC传统名: 3-(ethyldimethylaminio)propane-1-sulfonate
• 别名: Ethyl Dimethyl Ammonio Propane Sulfonate; Dimethylethylammonium Propane Sulfonate; NDSB-195

登记号

• PubChem SID: 46505315; 160965797
• PubChem CID: 5221296

理论计算性质

JChem

• Acid pKa: -0.8724181
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5115077
• LogD (pH = 7.4): -2.5115075
• Log P: -4.5351086
• 摩尔折射率: 59.0803 cm^3
• 极化性: 19.647589 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.51
• LOG S: -2.99
• 溶解度: 2.54e-01 g/l

分子性质

安全信息

• 保存条件: -20°C, Desiccate

产品相关信息

• 纯度: ≥95%

详细说明

MP Biomedicals - 02195943

Purity: >95%
Non-detergent sulfobetaine used as a mild solubilizer and stabilizer for halophilic malate dehydrogenase, lysozyme and β-galactosidase.

DrugBank - DB02618

Drug information: experimental