2-{bis[2-(dodecanoyloxy)ethyl]amino}ethyl dodecanoate

• ChemBase ID: 111456
• Molecular Formular: C42H81NO6
• Molecular Mass: 696.09564
• Monoisotopic Mass: 695.60638932
• SMILES: CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)CCOC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCC)CCOC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C42H81NO6/c1-4-7-10-13-16-19-22-25-28-31-40(44)47-37-34-43(35-38-48-41(45)32-29-26-23-20-17-14-11-8-5-2)36-39-49-42(46)33-30-27-24-21-18-15-12-9-6-3/h4-39H2,1-3H3
• InChIKey: AKXHFKRRKWIXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bis[2-(dodecanoyloxy)ethyl]amino}ethyl dodecanoate
• IUPAC Traditional name: 2-{bis[2-(dodecanoyloxy)ethyl]amino}ethyl dodecanoate
• Synonyms: TRIETHANOLAMINE LAURATE

Database IDs

• PubChem SID: 162106587
• PubChem CID: 76353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.194675
• LogD (pH = 7.4): 13.443242
• Log P: 13.548202
• Molar Refractivity: 204.4272 cm^3
• Polarizability: 81.91139 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219271

MP Biomedicals Rare Chemical collection