potassium 2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase编号: 165088
• 分子式: C34H44KN3O9S4
• 平均质量: 806.08616
• 单一同位素质量: 805.15974568
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCSS(=O)(=O)C)/C=C/C=C/1\C(c2cc(ccc2N1CC)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: CCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CCCCCC(=O)NCCSS(=O)(=O)C)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C34H45N3O9S4.K/c1-7-36-28-17-15-24(49(41,42)43)22-26(28)33(2,3)30(36)12-11-13-31-34(4,5)27-23-25(50(44,45)46)16-18-29(27)37(31)20-10-8-9-14-32(38)35-19-21-47-48(6,39)40;/h11-13,15-18,22-23H,7-10,14,19-21H2,1-6H3,(H2-,35,38,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: QXQUGLZEDRRKJE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC传统名: potassium 2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• 别名: Cyanine 3 Monofunctional MTSEA Dye, Potassium Salt

登记号

• PubChem SID: 162259221
• PubChem CID: 50930570

理论计算性质

• Acid pKa: -3.3444185
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 1.2179157
• LogD (pH = 7.4): 1.2176057
• Log P: 2.3356974
• 摩尔折射率: 210.0605 cm^3
• 极化性: 78.16677 Å^3
• 极化表面积: 183.89 Å^2
• 可自由旋转的化学键: 15
• 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: Red Solid
• 熔点: 306-307°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C960500

A thiol reactive water soluble fluorescent dye.