3-(hexadecyldimethylazaniumyl)propane-1-sulfonate

• ChemBase ID: 133350
• Molecular Formular: C21H45NO3S
• Molecular Mass: 391.6519
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecyldimethylazaniumyl)propane-1-sulfonate
• IUPAC Traditional name: 3-(hexadecyldimethylammonio)propane-1-sulfonate
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -0.80026555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7904072
• LogD (pH = 7.4): 3.7904074
• Log P: 1.7668062
• Molar Refractivity: 123.4173 cm^3
• Polarizability: 45.370186 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Critical Micelle Concentration: 0.01-0.06 mM(20-25°C)
• Conductivity: ≤10 μmho per cm at 24 °C (0.05 M aqueous solution)
• Aggregation Number of Micelle: 155

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (TLC); 95+%; 97%
• Description: zwitterionic
• Mol. Weight: micellar avg mol wt 60,700
• Linear Formula: CH3(CH2)15N+(CH3)2CH2CH2CH2SO3-

DETAILS

Sigma Aldrich - H6883

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

Sigma Aldrich - 388807

Legal Information
Zwittergent is a registered trademark of EMD BioScience, Inc.