3-(ethyldimethylazaniumyl)propane-1-sulfonate

• ChemBase ID: 2346
• Molecular Formular: C7H17NO3S
• Molecular Mass: 195.27978
• Monoisotopic Mass: 195.09291441
• SMILES: CC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
• InChIKey: NNCRHRDBFDCWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethyldimethylazaniumyl)propane-1-sulfonate
• IUPAC Traditional name: 3-(ethyldimethylaminio)propane-1-sulfonate
• Synonyms: Ethyl Dimethyl Ammonio Propane Sulfonate; Dimethylethylammonium Propane Sulfonate; NDSB-195

Database IDs

• PubChem SID: 46505315; 160965797
• PubChem CID: 5221296

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.8724181
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5115077
• LogD (pH = 7.4): -2.5115075
• Log P: -4.5351086
• Molar Refractivity: 59.0803 cm^3
• Polarizability: 19.647589 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.51
• LOG S: -2.99
• Solubility (Water): 2.54e-01 g/l

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02195943

Purity: >95%
Non-detergent sulfobetaine used as a mild solubilizer and stabilizer for halophilic malate dehydrogenase, lysozyme and β-galactosidase.

DrugBank - DB02618

Drug information: experimental