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

• ChemBase ID: 152116
• Molecular Formular: C23H49NO3S
• Molecular Mass: 419.70506
• Monoisotopic Mass: 419.34331543
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C23H49NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27/h4-23H2,1-3H3
• InChIKey: DIROHOMJLWMERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl(octadecyl)azaniumyl]propane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl(octadecyl)ammonio]propane-1-sulfonate
• Synonyms: 3-(Dimethyl(octadecyl)ammonio)propane-1-sulfonate; 3-(N,N-Dimethylstearylammonio)propanesulfonate; SB3-18; 3-(Stearyl-dimethylammonio)propanesulfonate; N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate; Stearyl sulfobetaine; 3-(N,N-Dimethyloctadecylammonio)propanesulfonate; 3-(硬脂基二甲基铵基)丙磺酸盐; N-十八烷基-N,N-二甲基-3-铵基-1-丙磺酸盐; 十八烷基磺基甜菜碱; N,N-二甲基-N-(3-磺丙基)-1-十八烷铵内盐

Database IDs

• CAS Number: 13177-41-8
• EC Number: 236-124-9
• MDL Number: MFCD00043218
• Beilstein Number: 4152035
• PubChem SID: 162246261; 24866024
• PubChem CID: 83205

CALCULATED PROPERTIES

• Acid pKa: -0.80026555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6795444
• LogD (pH = 7.4): 4.679545
• Log P: 2.6559436
• Molar Refractivity: 132.6193 cm^3
• Polarizability: 49.05547 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-260 °C (dec.)(lit.)
• Flash Point: 110 °C; 230 °F

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: ≥99.0% (TLC); 95+%
• Description: zwitterionic
• Linear Formula: CH3(CH2)17N+(CH3)2CH2CH2CH2SO3-

DETAILS

Sigma Aldrich - 41570

Application
Zwitterionic surfactant useful in membrane solubilization studies. Does not absorb UV light and hence does not interfere with spectrophotometric analysis of proteins.1
Packaging
250 g in poly bottle