1-(3-carboxypropyl)-11-ethyl-2,2-dimethyl-4-(sulfonatomethyl)-2,8,9,10-tetrahydro-1H-13-oxa-1,6,11-triazapentacen-11-ium

• ChemBase编号: 155878
• 分子式: C27H31N3O6S
• 平均质量: 525.61654
• 单一同位素质量: 525.19335673
• SMILES: CC[N+]1=c2cc3c(=Nc4cc5c(cc4O3)N(C(C=C5CS(=O)(=O)[O-])(C)C)CCCC(=O)O)cc2CCC1
• Canonical SMILES: CC[N+]1=c2cc3Oc4cc5c(cc4N=c3cc2CCC1)C(=CC(N5CCCC(=O)O)(C)C)CS(=O)(=O)[O-]
• InChI: InChI=1S/C27H31N3O6S/c1-4-29-9-5-7-17-11-20-24(13-22(17)29)36-25-14-23-19(12-21(25)28-20)18(16-37(33,34)35)15-27(2,3)30(23)10-6-8-26(31)32/h11-15H,4-10,16H2,1-3H3,(H-,31,32,33,34,35)
• InChIKey: MHHMNDJIDRZZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carboxypropyl)-11-ethyl-2,2-dimethyl-4-(sulfonatomethyl)-2,8,9,10-tetrahydro-1H-13-oxa-1,6,11-triazapentacen-11-ium
• IUPAC传统名: 11-(3-carboxypropyl)-1-ethyl-10,10-dimethyl-8-(sulfonatomethyl)-3,4-dihydro-2H-13-oxa-1,6,11-triazapentacen-1-ium
• 别名: Atto 680

登记号

• MDL号: MFCD03456138
• PubChem SID: 162250016
• PubChem CID: 16218800

理论计算性质

• Acid pKa: -1.0046121
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.19374092
• LogD (pH = 7.4): -1.4314735
• Log P: -0.010415799
• 摩尔折射率: 156.211 cm^3
• 极化性: 54.03002 Å^3
• 极化表面积: 122.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 680 nm; λem 695 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: 2-8°C

产品相关信息

• 纯度: ≥90% (HPLC)
• 适用性: suitable for fluorescence
• 产品线: BioReagent

详细说明

Sigma Aldrich - 94875

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. Atto 680 shows a molar extinction of 120,000 and QY of 30% in water (40% in ethanol). Decay time is 1.8 ns.
Other Notes
New red absorbing fluorescent dye as a biophysical probe for binding interactions;1,2 used as fluorescence tracer in spray diagnostics.3