N-(2,3-dihydroxypropyl)octadecanamide

• ChemBase ID: 167871
• Molecular Formular: C21H43NO3
• Molecular Mass: 357.57102
• Monoisotopic Mass: 357.32429424
• SMILES: OCC(CNC(=O)CCCCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(CO)O
• InChI: InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-18-20(24)19-23/h20,23-24H,2-19H2,1H3,(H,22,25)
• InChIKey: ILMOLWSTFFMGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)octadecanamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)octadecanamide
• Synonyms: (+/-)-3-Octadecanamido-1,2-propanediol; (+/-)-N-(2,3-Dihydroxypropyl)octadecanamide; rac N-(2,3-Dihydroxypropyl)octadecanamide

Database IDs

• CAS Number: 7336-25-6
• PubChem SID: 162262004
• PubChem CID: 81787

CALCULATED PROPERTIES

• Acid pKa: 13.98488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.2420154
• LogD (pH = 7.4): 5.2420163
• Log P: 5.242017
• Molar Refractivity: 105.2593 cm^3
• Polarizability: 41.85393 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - D454545

It is useful as antistatic agent.

REFERENCES

• Rahman, M.D., et al.: J. Med. Chem., 31, 858 (1988)