4-[dimethyl(3-tetradecanamidopropyl)azaniumyl]butane-1-sulfonate

• ChemBase ID: 154127
• Molecular Formular: C23H48N2O4S
• Molecular Mass: 448.70322
• Monoisotopic Mass: 448.33347903
• SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](CCCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C23H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-18-23(26)24-19-17-21-25(2,3)20-15-16-22-30(27,28)29/h4-22H2,1-3H3,(H-,24,26,27,28,29)
• InChIKey: DJYNLMBZWBLUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[dimethyl(3-tetradecanamidopropyl)azaniumyl]butane-1-sulfonate
• IUPAC Traditional name: 4-[dimethyl(3-tetradecanamidopropyl)ammonio]butane-1-sulfonate
• Synonyms: 4-{N,N-Dimethyl-N-[3-(tetradecanoylamino)propyl]ammonio}butanesulfonate; N,N-Dimethyl-N-[3-[(1-oxotetradecyl)amino]propyl]-4-sulfo1-butanaminium inner salt; ASB 14-4

Database IDs

• CAS Number: 122398-33-8
• MDL Number: MFCD06411390
• PubChem SID: 162248266
• PubChem CID: 16760298

CALCULATED PROPERTIES

• Acid pKa: -0.84496146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.321659
• LogD (pH = 7.4): 2.3216608
• Log P: 1.9261813
• Molar Refractivity: 136.4732 cm^3
• Polarizability: 50.26681 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥97.0% (TLC)
• Description: zwitterionic
• Empirical Formula (Hill Notation): C23H48N2O4S