5-ethyl-6-phenyl-3,8-bis(prop-2-enamido)phenanthridin-5-ium bromide

• ChemBase编号: 151911
• 分子式: C27H24BrN3O2
• 平均质量: 502.40236
• 单一同位素质量: 501.10518902
• SMILES: CC[n+]1c2cc(ccc2c2ccc(cc2c1c1ccccc1)NC(=O)C=C)NC(=O)C=C.[Br-]
• Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)[n+](CC)c(c1c2ccc(c1)NC(=O)C=C)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H23N3O2.BrH/c1-4-25(31)28-19-12-14-21-22-15-13-20(29-26(32)5-2)17-24(22)30(6-3)27(23(21)16-19)18-10-8-7-9-11-18;/h4-5,7-17H,1-2,6H2,3H3,(H,28,31);1H
• InChIKey: VVSGFSHAUFPBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-phenyl-3,8-bis(prop-2-enamido)phenanthridin-5-ium bromide
• IUPAC传统名: 5-ethyl-6-phenyl-3,8-bis(prop-2-enamido)phenanthridin-5-ium bromide
• 别名: 3,8-双丙烯酰胺-5-乙基-6-苯基菲啶溴化物; 3,8-双丙烯酰基溴化乙啶; 溴化乙啶-N,N′-双丙烯酰胺; 3,8-Bisacrylamido-5-ethyl-6-phenylphenanthridinium bromide; 3,8-Bisacryloyl ethidium bromide; Ethidium bromide-N,N′-bisacrylamide

登记号

• CAS号: 480438-67-3
• MDL号: MFCD01075053
• PubChem SID: 162246057; 24879941
• PubChem CID: 16217182

理论计算性质

• Acid pKa: 13.494733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7326008
• LogD (pH = 7.4): 0.7326005
• Log P: 0.73260087
• 摩尔折射率: 131.6181 cm^3
• 极化性: 52.40985 Å^3
• 极化表面积: 62.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 248-252 °C(lit.)
• 紫外吸收波长: λmax 304 nm; λmax 418 nm (2nd)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C27H24BrN3O2

详细说明

Sigma Aldrich - 565121

Application
荧光单体
包装
100 mg in glass bottle