8-[13-(5,6-diethoxy-2-methylquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-diethoxy-2-methylquinoline

• ChemBase ID: 155601
• Molecular Formular: C38H52N4O7
• Molecular Mass: 676.84208
• Monoisotopic Mass: 676.38360002
• SMILES: CCOc1cc(c2c(c1OCC)ccc(n2)C)N1CCOCCN(CCOCCOCC1)c1cc(c(c2c1nc(cc2)C)OCC)OCC
• Canonical SMILES: CCOc1cc(N2CCOCCN(CCOCCOCC2)c2cc(OCC)c(c3c2nc(C)cc3)OCC)c2c(c1OCC)ccc(n2)C
• InChI: InChI=1S/C38H52N4O7/c1-7-46-33-25-31(35-29(37(33)48-9-3)13-11-27(5)39-35)41-15-19-43-20-16-42(18-22-45-24-23-44-21-17-41)32-26-34(47-8-2)38(49-10-4)30-14-12-28(6)40-36(30)32/h11-14,25-26H,7-10,15-24H2,1-6H3
• InChIKey: HFXIXJYCUKUTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[13-(5,6-diethoxy-2-methylquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-diethoxy-2-methylquinoline
• IUPAC Traditional name: 8-[13-(5,6-diethoxy-2-methylquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-diethoxy-2-methylquinoline
• Synonyms: SQI-ET sodium form

Database IDs

• MDL Number: MFCD00236462
• PubChem SID: 162249739; 24899703
• PubChem CID: 16219975

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 4.6552796
• LogD (pH = 7.4): 5.0468106
• Log P: 5.0531993
• Molar Refractivity: 192.0385 cm^3
• Polarizability: 76.159 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (TLC)
• Empirical Formula (Hill Notation): C38H51N4O7

DETAILS

Sigma Aldrich - S6439

Application
Sodium ionophore with a selectivity of 100:1 for sodium over potassium. Effective at concentrations of approx. 40 μM.
Physical form
Orange-brown gum