3-(benzyldimethylazaniumyl)propane-1-sulfonate

• ChemBase ID: 15509
• Molecular Formular: C12H19NO3S
• Molecular Mass: 257.34916
• Monoisotopic Mass: 257.10856447
• SMILES: C(CC[N+](C)(Cc1ccccc1)C)S(=O)(=O)[O-]
• Canonical SMILES: C[N+](Cc1ccccc1)(CCCS(=O)(=O)[O-])C
• InChI: InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
• InChIKey: MEJASPJNLSQOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyldimethylazaniumyl)propane-1-sulfonate
• IUPAC Traditional name: 3-(benzyldimethylaminio)propane-1-sulfonate; 3-(benzyldimethylammonio)propane-1-sulfonate
• Synonyms: 3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate; 3-(N-Phenylmethyl-N,N-dimethylammonio)propanesulfonate; NDSB 256; PDA; 3-(Benzyldimethylammonio)propanesulfonate; 3-[Benzyl(dimethyl)ammonio]propane-1-sulphonate; Dimethylbenzylammonium Propane Sulfonate; NDSB-256

Database IDs

• CAS Number: 81239-45-4
• MDL Number: MFCD00225018
• Beilstein Number: 9194882
• PubChem SID: 160978816; 24850397
• PubChem CID: 4386830

CALCULATED PROPERTIES

• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: -0.8744836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1438426
• LogD (pH = 7.4): -1.1438423
• Log P: -3.1674435
• Molar Refractivity: 78.9443 cm^3
• Polarizability: 27.342928 Å^3

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, clear, colorless
• Melting Point: 245-248°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (HPCE); 98%
• Description: zwitterionic
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Product Line: BioXtra
• Linear Formula: C6H5CH2N+(CH3)2CH2CH2CH2SO3-

DETAILS

MP Biomedicals - 02195942

(Dimethylbenzylammonium Propane Sulfonate) Purity: >99% Non-detergent sulfobetaine used as a mild solubilizer and stabilizer for lysozyme and β-galactosidase.

Sigma Aldrich - 17236

Other Notes
Ampholytic detergent used to enhance solubility of proteins in electrophoresis.1