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

• ChemBase编号: 155601
• 分子式: C38H52N4O7
• 平均质量: 676.84208
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 8-[13-(5,6-diethoxy-2-methylquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-diethoxy-2-methylquinoline
• IUPAC传统名: 8-[13-(5,6-diethoxy-2-methylquinolin-8-yl)-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl]-5,6-diethoxy-2-methylquinoline
• 别名: SQI-ET sodium form

登记号

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

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 4.6552796
• LogD (pH = 7.4): 5.0468106
• Log P: 5.0531993
• 摩尔折射率: 192.0385 cm^3
• 极化性: 76.159 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

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

详细说明

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