1-(3-carboxypropyl)-11-ethyl-1,2,3,4,8,9,10,11-octahydro-13λ4-oxa-1,6,11-triazapentacen-13-ylium

• ChemBase编号: 174847
• 分子式: C24H28N3O3+
• 平均质量: 406.49742
• 单一同位素质量: 406.21306677
• SMILES: C1CCc2c(N1CCCC(=O)O)cc1c(c2)nc2c([o+]1)cc1c(c2)CCCN1CC
• Canonical SMILES: CCN1CCCc2c1cc1[o+]c3cc4N(CCCC(=O)O)CCCc4cc3nc1c2
• InChI: InChI=1S/C24H27N3O3/c1-2-26-9-3-6-16-12-18-22(14-20(16)26)30-23-15-21-17(13-19(23)25-18)7-4-10-27(21)11-5-8-24(28)29/h12-15H,2-11H2,1H3/p+1
• InChIKey: PPHZUAWXHMGPCR-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 1-(3-carboxypropyl)-11-ethyl-1,2,3,4,8,9,10,11-octahydro-13λ^4-oxa-1,6,11-triazapentacen-13-ylium
• IUPAC传统名: 1-(3-carboxypropyl)-11-ethyl-2,3,4,8,9,10-hexahydro-13λ^4-oxa-1,6,11-triazapentacen-13-ylium
• 别名: 1-(3-carboxypropyl)-11-ethyl-1,2,3,4,8,9,10,11-octahydro-dipyrido[3,2-b:2',3'-i]phenoxazin-13-ium; MR 121 Cation; MR 121

登记号

• CAS号: 185308-24-1
• PubChem SID: 164230757
• PubChem CID: 15333202

理论计算性质

• Acid pKa: 4.762686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.304002
• LogD (pH = 7.4): 2.5278463
• Log P: 5.114788
• 摩尔折射率: 118.6791 cm^3
• 极化性: 46.262722 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M750100

A fluorescent dye.The dye fluorescence was excited by a pulsed diode laser emitting at 630 nm. The fluorescence decay was detected by an avalanche photodiode using a single-filter system.

参考文献

• Prober, J., et al.: Science, 238, 336 (1987)
• Ju, J., et al.: Nature Med., 2, 246 (1987)
• Seidel, C., et al.: J. Phys. Chem., 100, 5541(1987)