3-(decyldimethylazaniumyl)propane-1-sulfonate

• ChemBase ID: 80207
• Molecular Formular: C15H33NO3S
• Molecular Mass: 307.49242
• Monoisotopic Mass: 307.21811492
• SMILES: [N+](CCCCCCCCCC)(CCCS(=O)(=O)[O-])(C)C
• Canonical SMILES: CCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
• InChIKey: WKALLSVICJPZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(decyldimethylazaniumyl)propane-1-sulfonate
• IUPAC Traditional name: 3-(decyldimethylaminio)propane-1-sulfonate; 3-(decyldimethylammonio)propane-1-sulfonate
• Synonyms: N-Decyl-N,N-dimethyl-3-ammonio-1-propanesulphonate; Caprylyl sulfobetaine; SB3-10; 3-(Decyldimethylammonio)-propane-sulfonate inner salt; 3-(Decyldimethylammonio)-propane-sulfonate solution; Detergent Screening Solution 45/Fluka kit no 66317; 3-(N,N-Dimethyldecylammonio)propanesulfonate 300 mM solution; N,N-Dimethyl-N-(3-sulfopropyl)-1-decanaminium Inner Salt; 3-(Decyldimethylammonio)propane-1-sulfonate; SB 3-10; Sulfobetaine 10; 3-(N-Decyl-N,N-dimethylammonio)-1-propanesulfonate; DeDAPS; Zwittergent; N-Decyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

Database IDs

• CAS Number: 15163-36-7
• MDL Number: MFCD00036908
• Beilstein Number: 3967284
• PubChem SID: 24893849; 162067327
• PubChem CID: 161111

CALCULATED PROPERTIES

• Acid pKa: -0.80026555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1229953
• LogD (pH = 7.4): 1.1229955
• Log P: -0.9006057
• Molar Refractivity: 95.8113 cm^3
• Polarizability: 34.324272 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 221-224°C
• Critical Micelle Concentration: 25-40 mM(20-25°C)
• Conductivity: <20 μmho per cm at 24 °C (0.1 M aqueous solution)
• Aggregation Number of Micelle: 41

Safety Information

• Storage Condition: -20°C Freezer
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (S)
• Grade: purum
• Description: zwitterionic
• Mol. Weight: micellar avg mol wt 12,600
• Linear Formula: CH3(CH2)9N+(CH3)2CH2CH2CH2SO3-

DETAILS

Apollo Scientific Ltd - OR2270T

A zwitterionic detergent.

Sigma Aldrich - D4266

Application
Zwitterionic detergent used for protein solubilization.

Toronto Research Chemicals - D227000

A zwitterionic detergent.

REFERENCES

• Gonenne., A., et al.: Analytical Biochemistry, 87, 28 (1978)
• Lundberg, B., et al.: J. Pharm. Sci., 83(1978)
• 72 (1978)
• Frescura, V., et al.: J. Phys. Chem., 99(1978)
• 11494 (1978)