11-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-1-ethyl-10,10-dimethyl-8-(sulfonatomethyl)-2,3,4,8,9,10-hexahydro-1H-13-oxa-1,6,11-triazapentacen-11-ium

• ChemBase编号: 156029
• 分子式: C31H36N4O8S
• 平均质量: 624.70454
• 单一同位素质量: 624.22538513
• SMILES: CCN1CCCc2c1cc1c(c2)N=c2cc3c(=[N+](C(CC3CS(=O)(=O)[O-])(C)C)CCCC(=O)ON3C(=O)CCC3=O)cc2O1
• Canonical SMILES: CCN1CCCc2c1cc1Oc3cc4=[N+](CCCC(=O)ON5C(=O)CCC5=O)C(CC(c4cc3=Nc1c2)CS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C31H36N4O8S/c1-4-33-11-5-7-19-13-22-26(15-24(19)33)42-27-16-25-21(14-23(27)32-22)20(18-44(39,40)41)17-31(2,3)34(25)12-6-8-30(38)43-35-28(36)9-10-29(35)37/h13-16,20H,4-12,17-18H2,1-3H3
• InChIKey: SPDKWNQUMMQOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-1-ethyl-10,10-dimethyl-8-(sulfonatomethyl)-2,3,4,8,9,10-hexahydro-1H-13-oxa-1,6,11-triazapentacen-11-ium
• IUPAC传统名: 1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-11-ethyl-2,2-dimethyl-4-(sulfonatomethyl)-4,8,9,10-tetrahydro-3H-13-oxa-1,6,11-triazapentacen-1-ium
• 别名: Atto 655 NHS ester

登记号

• MDL号: MFCD03456137
• PubChem SID: 162250167
• PubChem CID: 16218518

理论计算性质

• Acid pKa: -0.83771086
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.2616445
• LogD (pH = 7.4): 1.2662119
• Log P: -1.1606576
• 摩尔折射率: 176.1458 cm^3
• 极化性: 62.37512 Å^3
• 极化表面积: 148.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 655 nm; λem 680 nm in 0.1 M phosphate pH 7.0

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 适用性: suitable for coupling to amines; suitable for fluorescence
• 产品线: BioReagent

详细说明

Sigma Aldrich - 76245

Application
Atto fluorescent labels are designed for high sensitivity applications, including single molecule detection. Atto labels have rigid structures that do not show any cis-trans-isomerization. Thus these labels display exceptional intensity with minimal spectral shift on conjugation.