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

• ChemBase编号: 155602
• 分子式: C42H60N4O7
• 平均质量: 732.9484
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[13-(2-methyl-5,6-dipropoxyquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-dipropoxyquinoline
• IUPAC传统名: 2-methyl-8-[13-(2-methyl-5,6-dipropoxyquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-dipropoxyquinoline
• 别名: SQI-PR sodium form

登记号

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

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 6.7466407
• LogD (pH = 7.4): 7.1369257
• Log P: 7.143289
• 摩尔折射率: 210.1345 cm^3
• 极化性: 83.531456 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 保存温度: -20°C

产品相关信息

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

详细说明

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