4-methyl-4-(3-sulfonatopropyl)morpholin-4-ium

• ChemBase ID: 174245
• Molecular Formular: C8H17NO4S
• Molecular Mass: 223.28988
• Monoisotopic Mass: 223.08782903
• SMILES: C1OCC[N+](C1)(CCCS(=O)(=O)[O-])C
• Canonical SMILES: [O-]S(=O)(=O)CCC[N+]1(C)CCOCC1
• InChI: InChI=1S/C8H17NO4S/c1-9(4-6-13-7-5-9)3-2-8-14(10,11)12/h2-8H2,1H3
• InChIKey: OUBXNWVHYCHHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(3-sulfonatopropyl)morpholin-4-ium
• IUPAC Traditional name: 4-methyl-4-(3-sulfonatopropyl)morpholin-4-ium
• Synonyms: NDSB223; NSC 133331; N-Methyl-N-(3-sulfopropyl)morpholinium, Inner Salt

Database IDs

• CAS Number: 111282-24-7
• PubChem SID: 164230155
• PubChem CID: 4114056

CALCULATED PROPERTIES

• Acid pKa: -1.013188
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.086816
• LogD (pH = 7.4): -3.0868158
• Log P: -5.1104174
• Molar Refractivity: 63.4062 cm^3
• Polarizability: 21.50872 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - M326200

NDSB 223 is a nondetergent sulfobetaine. NDSB are highly soluble agents used for protein solubilization in a wide range of conditions. They are zwitterionic over a wide pH range and thus bear no net charge in the usual pH range used in biochemistry. Th

REFERENCES

• Vuillard, L., et al.: Biochem. J., 305, 337 (1995)
• Vuillard, L., et al.: Anal. Biochem., 230, 290 (1995)