2-methyl-8-[13-(2-methyl-5,6-dipropoxyquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-dipropoxyquinoline

• ChemBase ID: 155602
• Molecular Formular: C42H60N4O7
• Molecular Mass: 732.9484
• Monoisotopic Mass: 732.44620028
• SMILES: CCCOc1cc(c2c(c1OCCC)ccc(n2)C)N1CCOCCN(CCOCCOCC1)c1cc(c(c2c1nc(cc2)C)OCCC)OCCC
• Canonical SMILES: CCCOc1cc(N2CCOCCN(CCOCCOCC2)c2cc(OCCC)c(c3c2nc(C)cc3)OCCC)c2c(c1OCCC)ccc(n2)C
• InChI: InChI=1S/C42H60N4O7/c1-7-19-50-37-29-35(39-33(13-11-31(5)43-39)41(37)52-21-9-3)45-15-23-47-24-16-46(18-26-49-28-27-48-25-17-45)36-30-38(51-20-8-2)42(53-22-10-4)34-14-12-32(6)44-40(34)36/h11-14,29-30H,7-10,15-28H2,1-6H3
• InChIKey: FSMSNOBSMAXXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[13-(2-methyl-5,6-dipropoxyquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-dipropoxyquinoline
• IUPAC Traditional name: 2-methyl-8-[13-(2-methyl-5,6-dipropoxyquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-dipropoxyquinoline
• Synonyms: SQI-PR sodium form

Database IDs

• MDL Number: MFCD00236463
• PubChem SID: 162249740
• PubChem CID: 5274

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 6.7466407
• LogD (pH = 7.4): 7.1369257
• Log P: 7.143289
• Molar Refractivity: 210.1345 cm^3
• Polarizability: 83.531456 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (TLC)
• Empirical Formula (Hill Notation): C42H59N4O7

DETAILS

Sigma Aldrich - S6564

Application
Sodium ionophore with a selectivity of 100:1 for sodium over potassium. Effective at concentrations of 1-5 μM.
Physical form
Orange-brown gum