18-amino-10-[bis(2-hydroxyethyl)amino]octadecan-9-ol

• ChemBase ID: 108046
• Molecular Formular: C22H48N2O3
• Molecular Mass: 388.62812
• Monoisotopic Mass: 388.36649341
• SMILES: CCCCCCCCC(O)C(CCCCCCCCN)N(CCO)CCO
• Canonical SMILES: CCCCCCCCC(C(N(CCO)CCO)CCCCCCCCN)O
• InChI: InChI=1S/C22H48N2O3/c1-2-3-4-5-9-12-15-22(27)21(24(17-19-25)18-20-26)14-11-8-6-7-10-13-16-23/h21-22,25-27H,2-20,23H2,1H3
• InChIKey: JWUSXRUQQWGJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-amino-10-[bis(2-hydroxyethyl)amino]octadecan-9-ol
• IUPAC Traditional name: 18-amino-10-[bis(2-hydroxyethyl)amino]octadecan-9-ol
• Synonyms: 9-DIETHANOLAMINE-10-HYDROXYSTEARYLAMINE

Database IDs

• PubChem SID: 162106142
• PubChem CID: 44135525

CALCULATED PROPERTIES

• Acid pKa: 14.51626
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5775814
• LogD (pH = 7.4): -0.7647839
• Log P: 3.789322
• Molar Refractivity: 115.5488 cm^3
• Polarizability: 46.165607 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205871

MP Biomedicals Rare Chemical collection