4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane

• ChemBase ID: 120460
• Molecular Formular: C18H36N2O6
• Molecular Mass: 376.48824
• Monoisotopic Mass: 376.25733688
• SMILES: N12CCOCCOCCN(CCOCCOCC1)CCOCCOCC2
• Canonical SMILES: C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
• InChI: InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2
• InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane
• IUPAC Traditional name: 2.2.2-cryptand
• Synonyms: 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane

Database IDs

• PubChem SID: 162214813
• PubChem CID: 72801

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.5996094
• LogD (pH = 7.4): -0.7594981
• Log P: -0.41608894
• Molar Refractivity: 100.3302 cm^3
• Polarizability: 39.681213 Å^3
• Polar Surface Area: 61.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true