2-[(3-dodecanamidopropyl)dimethylazaniumyl]acetate

• ChemBase ID: 126659
• Molecular Formular: C19H38N2O3
• Molecular Mass: 342.51662
• Monoisotopic Mass: 342.28824309
• SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=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-dodecanamidopropyl)dimethylazaniumyl]acetate
• IUPAC Traditional name: cocamidopropyl betaine
• Synonyms: 2-[(3-Dodecanamidopropyl)dimethylaminio]acetate; Cocamidopropyl betaine; N-(Carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl)amino]-1-propanaminium Inner Salt; (Carboxymethyl)(3-lauramidopropyl)dimethylammonium Hydroxide Inner Salt; N-(Carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl)amino]-1-propanaminium Hydroxide Inner Salt; (3-Lauramidopropyl)dimethylbetaine; Amphitol 20AB; Amphosol LB; Amphoteric L; Anpholex LB 2; Dehyton L 12; Dimethyl(lauramidopropyl)betaine; N,N-Dimethyl-N-dodecanoylaminopropylbetaine; Obazoline CAB; Obazoline LAB; Rewoteric AMB 12; Rikabion B 300; Softazoline LPB; Softazoline LPB-R; Tego-Betain L 90; Lauroylamide Propylbetaine

Database IDs

• CAS Number: 4292-10-8; 61789-40-0
• EC Number: 263-058-8
• PubChem SID: 162220989
• PubChem CID: 20280
• Chemspider ID: 19106
• Wikipedia Title: Cocamidopropyl_betaine

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 - 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)