3-[dimethyl({3-[(4-octylphenyl)formamido]propyl})azaniumyl]propane-1-sulfonate

• ChemBase ID: 154132
• Molecular Formular: C23H40N2O4S
• Molecular Mass: 440.6397
• Monoisotopic Mass: 440.27087877
• SMILES: CCCCCCCCc1ccc(cc1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCc1ccc(cc1)C(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C23H40N2O4S/c1-4-5-6-7-8-9-12-21-13-15-22(16-14-21)23(26)24-17-10-18-25(2,3)19-11-20-30(27,28)29/h13-16H,4-12,17-20H2,1-3H3,(H-,24,26,27,28,29)
• InChIKey: AQVJFUZGGMXMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl({3-[(4-octylphenyl)formamido]propyl})azaniumyl]propane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl({3-[(4-octylphenyl)formamido]propyl})ammonio]propane-1-sulfonate
• Synonyms: 3-{N,N-Dimethyl-N-[3-(4-octylbenzoylamino)propyl]ammonio}propanesulfonate; N,N-Dimethyl-N-[3-[(4-octylbenzoyl)amino]propyl]-3-sulfo-1-propanaminium inner salt; C80 Detergent; ASB-C80; ASB-C80; 4-Octylbenzoylamido-propyl-dimethylammoniosulfobetaine

Database IDs

• CAS Number: 216667-49-1
• MDL Number: MFCD04973641
• PubChem SID: 162248271
• PubChem CID: 3281612

CALCULATED PROPERTIES

• Acid pKa: -0.973092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6930828
• LogD (pH = 7.4): 1.6930835
• Log P: 1.5036005
• Molar Refractivity: 134.5094 cm^3
• Polarizability: 48.516594 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water

Safety Information

• Storage Warning: Hygroscopic
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (TLC)
• Description: zwitterionic
• Empirical Formula (Hill Notation): C23H40N2O4S

DETAILS

Toronto Research Chemicals - O273000

A Zwitterionic detergent that stabilizes and solubilizes integral membrane proteins by breaking aggregates. Useful for proteins analysis and characterization by 2D-gel electrophoresis and mass spectrometry. Superior to CHAPS in solubilizing both an anio

REFERENCES

• Santoni, V., et al.: Electrophoresis, 21, 3329 (2000)
• Henningsen, R., et al.: Proteomics, 2, 1479 (2002,