7,16-bis(2H33)hexadecyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

• ChemBase ID: 167508
• Molecular Formular: C44H90N2O4
• Molecular Mass: 711.1964
• Monoisotopic Mass: 710.69005937
• SMILES: C1COCCOCCN(CCOCCOCCN1CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCN1CCOCCOCCN(CCOCCOCC1)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-33-37-47-41-43-49-39-35-46(36-40-50-44-42-48-38-34-45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
• InChIKey: NSPIJRABMHXEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,16-bis(^2H₃₃)hexadecyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• IUPAC Traditional name: 7,16-bis(^2H₃₃)hexadecyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• Synonyms: 7,16-Dihexadecyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-d66

Database IDs

• PubChem SID: 162261641
• PubChem CID: 46781292

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.7542486
• LogD (pH = 7.4): 11.299046
• Log P: 13.166833
• Molar Refractivity: 218.3834 cm^3
• Polarizability: 86.91087 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D447502

A deuterated azacrown ether.

REFERENCES

• Letellier, L., et al.: Eur. J. Biochem., 102, 441 (1979)
• Lin, B., et al.: Langmuir, 6, 1665 (1979)
• Guyon, F., et al.: Anal. Chem., 72, 1328 (1979)
• Wojciechowski, K., et al.: Biosens. Bioelectron., 20, 1051 (1979)