potassium 2-[(1E)-3-[(2E)-5-[2-(methanesulfonylsulfanyl)acetamido]-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate

• ChemBase编号: 175068
• 分子式: C30H36KN3O9S4
• 平均质量: 749.97984
• 单一同位素质量: 749.09714543
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCS(=O)(=O)[O-])/C=C/C=C/1\C(c2cc(ccc2N1C)NC(=O)CSS(=O)(=O)C)(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCS(=O)(=O)[O-])c3c(C1(C)C)cc(cc3)S(=O)(=O)[O-])/N2C)CSS(=O)(=O)C.[K+]
• InChI: InChI=1S/C30H37N3O9S4.K/c1-29(2)22-17-20(31-28(34)19-43-44(6,35)36)11-13-24(22)32(5)26(29)9-7-10-27-30(3,4)23-18-21(46(40,41)42)12-14-25(23)33(27)15-8-16-45(37,38)39;/h7,9-14,17-18H,8,15-16,19H2,1-6H3,(H2-,31,34,37,38,39,40,41,42);/q;+1/p-1
• InChIKey: MHOFGVYUASQCFY-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-[(1E)-3-[(2E)-5-[2-(methanesulfonylsulfanyl)acetamido]-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC传统名: potassium 2-[(1E)-3-[(2E)-5-[2-(methanesulfonylsulfanyl)acetamido]-1,3,3-trimethylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• 别名: Neo-Cyanine-3-MTS, 2[3-[5-Methanethiosulfonylacetylamino)-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene]prop-1-enyl]-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate; Neo-Cyanine 3 Methanethiosulfonate

登记号

• PubChem SID: 164230978
• PubChem CID: 71750986

理论计算性质

• Acid pKa: -2.076475
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -0.260711
• LogD (pH = 7.4): -0.26175982
• Log P: 1.0352107
• 摩尔折射率: 192.8881 cm^3
• 极化性: 70.84685 Å^3
• 极化表面积: 183.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol; Water
• 外观: Black-Red Solid
• 熔点: >250°C

安全信息

• 保存注意事项: Light Sensitive

详细说明

Toronto Research Chemicals - N389925

A thio-reactive fluorescent dye.