16-(4-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}-2-sulfonatophenyl)-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium

• ChemBase编号: 154063
• 分子式: C34H37N3O8S4
• 平均质量: 743.93288
• 单一同位素质量: 743.14634916
• SMILES: CS(=O)(=O)SCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C1=c2cc3c4=[N+](CCC3)CCCc4c2Oc2c1cc1c3c2CCCN3CCC1
• Canonical SMILES: CS(=O)(=O)SCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4
• InChI: InChI=1S/C34H37N3O8S4/c1-47(38,39)46-17-12-35-48(40,41)23-10-11-24(29(20-23)49(42,43)44)30-27-18-21-6-2-13-36-15-4-8-25(31(21)36)33(27)45-34-26-9-5-16-37-14-3-7-22(32(26)37)19-28(30)34/h10-11,18-20,35H,2-9,12-17H2,1H3
• InChIKey: DHYGLLUUGIYOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-(4-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}-2-sulfonatophenyl)-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
• IUPAC传统名: 16-(4-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}-2-sulfonatophenyl)-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
• 别名: Texas Red®-2-sulfonamidoethyl methanethiosulfonate; TEXAS RED®-MTSEA; Texas Red®-2-sulfonamidoethyl methanethiosulfonate

登记号

• CAS号: 386229-76-1
• PubChem SID: 162248202
• PubChem CID: 5014711

理论计算性质

• Acid pKa: -2.0537407
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.6904616
• LogD (pH = 7.4): 1.6946747
• Log P: -0.7741172
• 摩尔折射率: 214.1532 cm^3
• 极化性: 75.22457 Å^3
• 极化表面积: 152.99 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

• 溶解度: Chloroform; DMSO
• 外观: Shiny Dark Burgandy Crystals
• 熔点: >300°C
• 荧光: λex 588 nm; λem 609 nm in 0.1 M phosphate pH 7.0

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture, Temperature Sensitive
• 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 fluorescence
• Empirical Formula (Hill Notation): C34H37N3O8S4

详细说明

Sigma Aldrich - 44796

Analysis Note
degree of coupling ≥20%
法律信息
Texas Red 注册商标 Life Technologies

Toronto Research Chemicals - T320200

A fluorescent compound used for the rapid and selective modification of sulfhydryl groups of enzymes. Fluorescence: max. Abs. 582nm; max. Em. 600nm; e x 10-3: 108

参考文献

• Yang, N. et al.: Neuron, 16, 113 (1996)
• Kuner, T. et al.: Neuron, 17, 343 (1996)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1996)
• Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 233, 606 (1996)
• Ehrlich, B.E., et al.: J. Gen. Physiol.,