4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}pyridin-1-ium-3-sulfonate

• ChemBase编号: 154154
• 分子式: C30H33N3O9S
• 平均质量: 611.66272
• 单一同位素质量: 611.19375065
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)/C=C/c1cc[n+](cc1S(=O)(=O)[O-])CCCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)/C=C/c1cc[n+](cc1S(=O)(=O)[O-])CCCCCC(=O)ON1C(=O)CCC1=O)CC
• InChI: InChI=1S/C30H33N3O9S/c1-3-32(4-2)24-12-11-22-18-23(30(37)41-25(22)19-24)10-9-21-15-17-31(20-26(21)43(38,39)40)16-7-5-6-8-29(36)42-33-27(34)13-14-28(33)35/h9-12,15,17-20H,3-8,13-14,16H2,1-2H3
• InChIKey: MBVYUWVQIQRLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}pyridin-1-ium-3-sulfonate
• IUPAC传统名: 4-{2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl}-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}pyridin-1-ium-3-sulfonate
• 别名: 6-[4-(7-Diethylamino-2-oxo-1-benzopyran-3-ylvinyl)-3-sulfonatopyridinio]hexanoic acid N-succinimidyl ester; Fluorescent Red Mega 520 NHS-ester

登记号

• MDL号: MFCD06798201
• PubChem SID: 24885829; 162248293
• PubChem CID: 16218397

理论计算性质

• Acid pKa: -2.1854897
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.1746037
• LogD (pH = 7.4): -2.1501837
• Log P: -5.0018096
• 摩尔折射率: 159.0392 cm^3
• 极化性: 60.92457 Å^3
• 极化表面积: 154.3 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 556 nm; λem 667 nm in 0.1 M phosphate pH 7.0

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (coupling to amines)
• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C30H33N3O9S