2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzene-1-sulfonate

• ChemBase编号: 177998
• 分子式: C29H35N3O6S3
• 平均质量: 617.7997
• 单一同位素质量: 617.16879886
• SMILES: c1(ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCS)ccc(=[N+](CC)CC)c1)N(CC)CC
• Canonical SMILES: SCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])c1c2ccc(=[N+](CC)CC)cc2oc2c1ccc(c2)N(CC)CC
• InChI: InChI=1S/C29H35N3O6S3/c1-5-31(6-2)20-9-12-23-26(17-20)38-27-18-21(32(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)41(35,36)37)40(33,34)30-15-16-39/h9-14,17-19,30H,5-8,15-16H2,1-4H3,(H-,35,36,37,39)
• InChIKey: HVRFTHKYWFEESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzene-1-sulfonate
• IUPAC传统名: 2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzenesulfonate
• 别名: N-[6-(Diethylamino)-9-[4-[[(2-thioethyl)amino]sulfonyl]-2-sulfophenyl]-3H-xanthen-3-ylidene]-N-ethyl-ethanaminium Inner Salt; 3,6-Bis(diethylamino)-9-[4-[[(2-mercaptoethyl)amino]sulfonyl]-2-sulfophenyl]xanthylium Inner Salt; Sulfo Rhodamine Amidoethyl Mercaptan

登记号

• CAS号: 1244034-02-3
• PubChem SID: 164233908
• PubChem CID: 4641202

理论计算性质

• Acid pKa: -2.1662412
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3313372
• LogD (pH = 7.4): 2.3514485
• Log P: -0.484326
• 摩尔折射率: 189.6942 cm^3
• 极化性: 64.77022 Å^3
• 极化表面积: 118.85 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

• 溶解度: DMF; DMSO; Methanol
• 外观: Deep Red Solid
• 熔点: >300°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Moisture, Light Sensitive

详细说明

Toronto Research Chemicals - S699125

Fluorescence: max. Abs. 561nm; max. Em. 581nm; e x 10-3: 126