3-(hexadecyldimethylazaniumyl)propane-1-sulfonate

• ChemBase编号: 133350
• 分子式: C21H45NO3S
• 平均质量: 391.6519
• 单一同位素质量: 391.31201531
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3
• InChIKey: TUBRCQBRKJXJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hexadecyldimethylazaniumyl)propane-1-sulfonate
• IUPAC传统名: 3-(hexadecyldimethylammonio)propane-1-sulfonate
• 别名: 3-(棕榈基二甲基胺)丙基磺酸; 十六烷基磺基甜菜碱; 3-(N,N-二甲基十六基氨)丙烷磺酸盐; 3-磺丙基十六烷基二甲甜菜碱; 3-磺丙基十六烷基二甲基铵; 3-(N,N-Dimethylhexadecylammonio)propanesulfonate; 3-(Hexadecyldimethylammonio)propanesulfonate; SB3-16; 3-(N,N-Dimethylpalmitylammonio)propanesulfonate; 3-(Hexadecyldimethylammonio)propane-1-sulfonate; Zwittergent® 3-16; 3-(Palmityldimethylammonio)propanesulfonate; N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate; Palmityl sulfobetaine

登记号

• CAS号: 2281-11-0
• EC号: 218-918-7
• MDL号: MFCD00036911
• Beilstein号: 4149854
• PubChem SID: 162227627; 24895773
• PubChem CID: 92176

理论计算性质

• Acid pKa: -0.80026555
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7904072
• LogD (pH = 7.4): 3.7904074
• Log P: 1.7668062
• 摩尔折射率: 123.4173 cm^3
• 极化性: 45.370186 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 110 °C; 230 °F
• 临界胶束浓度: 0.01-0.06 mM(20-25°C)
• 电导率: ≤10 μmho per cm at 24 °C (0.05 M aqueous solution)
• 胶束聚集数: 155

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98% (TLC); 95+%; 97%
• 简要说明: zwitterionic
• Mol. Weight: micellar avg mol wt 60,700
• 线性分子式: CH3(CH2)15N+(CH3)2CH2CH2CH2SO3-

详细说明

Sigma Aldrich - H6883

Application
Zwitterionic detergent used for extraction of proteins for analysis by chromatography, mass spectroscopy, and electrophoretic methods.

Sigma Aldrich - 388807

法律信息
Zwittergent 注册商标 EMD BioScience, Inc.