12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide

• ChemBase ID: 110653
• Molecular Formular: C38H76N2O4
• Molecular Mass: 625.02104
• Monoisotopic Mass: 624.58050892
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(CCCCCC)O)O
• InChI: InChI=1S/C38H76N2O4/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-37(43)39-33-34-40-38(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h35-36,41-42H,3-34H2,1-2H3,(H,39,43)(H,40,44)
• InChIKey: YLWQQYRYYZPZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide
• IUPAC Traditional name: 12-hydroxy-N-[2-(12-hydroxyoctadecanamido)ethyl]octadecanamide
• Synonyms: ETHYLENEBIS-12-HYDROXYSTEARAMIDE

Database IDs

• PubChem SID: 162106427
• PubChem CID: 61058

CALCULATED PROPERTIES

• Acid pKa: 15.7675085
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 10.179943
• LogD (pH = 7.4): 10.179945
• Log P: 10.179945
• Molar Refractivity: 187.379 cm^3
• Polarizability: 74.38419 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215836

MP Biomedicals Rare Chemical collection