3-[dimethyl(tetradecyl)azaniumyl]propane-1-sulfonate

• ChemBase ID: 132547
• Molecular Formular: C19H41NO3S
• Molecular Mass: 363.59874
• Monoisotopic Mass: 363.28071518
• SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3
• InChIKey: BHATUINFZWUDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl(tetradecyl)azaniumyl]propane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl(tetradecyl)ammonio]propane-1-sulfonate
• Synonyms: 3-(Myristyldimethylammonio)propanesulfonate; SB3-14; 3-(N,N-Dimethylmyristylammonio)propanesulfonate; 3-(N,N-Dimethyltetradecylammonio)propanesulfonate; N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate; Myristyl sulfobetaine; Zwittergent 3-14; 3-(Tetradecyldimethylammonio)propanesulfonate; 3-(N-Tetradecyl-N,N-dimethylammonio)propanesulfonate; 3-(Tetradecyldimethylammonio)-1-propanesulfonate; N-Tetradecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate; 3-(N,N-二甲基十四烷基丙磺酸铵; N-十四烷基-N,N-二甲基-3-铵基-1-丙磺酸盐; 十四烷基磺基甜菜碱; 3-磺丙基十四烷基二甲基铵

Database IDs

• CAS Number: 14933-09-6
• EC Number: 239-003-9
• MDL Number: MFCD00036910
• Beilstein Number: 6419727
• PubChem SID: 162226824; 24899915; 24900472
• PubChem CID: 84705

CALCULATED PROPERTIES

• Acid pKa: -0.80026555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.90127
• LogD (pH = 7.4): 2.9012702
• Log P: 0.877669
• Molar Refractivity: 114.2153 cm^3
• Polarizability: 41.686295 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless; Water
• Apperance: White Shiny Powder
• Melting Point: 246-248°C
• Flash Point: 110 °C; 230 °F
• Critical Micelle Concentration: 0.1-0.4 mM(20-25°C)
• Conductivity: ≤20 μmho per cm at 24 °C (0.1 M aqueous solution)
• Aggregation Number of Micelle: 83

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic
• 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: ≥98.0% (T); ≥99% (TLC); 97%
• Ignition Residue: ≤0.1%
• Description: zwitterionic
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.001%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Mol. Weight: micellar avg mol wt 30,200
• Linear Formula: CH3(CH2)13N+(CH3)2CH2CH2CH2SO3-

DETAILS

Sigma Aldrich - T7763

Application
两性离子洗涤剂。

Sigma Aldrich - T0807

Application
两性离子洗涤剂。

Sigma Aldrich - 388823

Application
Zwitterionic detergent.

Sigma Aldrich - 40772

Application
Zwitterionic detergent.
Other Notes
Zwitterionic surfactant which effectively solubilises cardiac 5′-nucleotidase1; Micorsomal proteins2; H+-ATPase from corn roots3

Toronto Research Chemicals - T292500

A surfactant of the sulfobetaine class.