2-{[3-(2H23)dodecanamidopropyl]dimethylazaniumyl}acetate

• ChemBase ID: 172244
• Molecular Formular: C19H38N2O3
• Molecular Mass: 342.51662
• Monoisotopic Mass: 342.28824309
• SMILES: C([N+](CCCNC(=O)CCCCCCCCCCC)(C)C)C(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCC(=O)NCCC[N+](CC(=O)[O-])(C)C
• InChI: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
• InChIKey: MRUAUOIMASANKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(^2H₂₃)dodecanamidopropyl]dimethylazaniumyl}acetate
• IUPAC Traditional name: 2-{[3-(^2H₂₃)dodecanamidopropyl]dimethylammonio}acetate
• Synonyms: N-(Carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl-d23)amino]-1-propanaminium Inner Salt; (Carboxymethyl)(3-lauramidopropyl-d23)dimethylammonium Hydroxide Inner Salt; N-(Carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl-d23)amino]-1-propanaminium Hydroxide Inner Salt; (3-Lauramidopropyl-d23)dimethylbetaine; Amphitol 20AB-d23; Amphosol LB-d23; Amphoteric L-d23; Anpholex LB 2-d23; Dehyton L 12-d23; Dimethyl(lauramidopropyl-d23)betaine; N,N-Dimethyl-N-(dodecanoyl-d23)aminopropylbetaine; Obazoline CAB-d23; Obazoline LAB-d23; Rewoteric AMB 12-d23; Rikabion B 300-d23; Softazoline LPB-d23; Softazoline LPB-R-d23; Tego-Betain L 90-d23; Lauroylamide Propylbetaine-d23

Database IDs

• PubChem SID: 164228154
• PubChem CID: 71749757

CALCULATED PROPERTIES

• Acid pKa: 2.2541287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05962004
• LogD (pH = 7.4): 0.059822336
• Log P: -0.7107075
• Molar Refractivity: 121.1183 cm^3
• Polarizability: 38.796066 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - L178622

Labelled Lauroylamide Propylbetaine (L178620). Lauroylamide Propylbetaine is used cosmetic and hair compositions of enhanced viscosity and clarity.

REFERENCES

• Anon., et al.: Bull. Chem. Soc. Japan, 41, 1175 (1968)