potassium 2-(2-{2-[4-(4-carboxybutanamido)phenoxy]-3-{2-[1-(hex-5-yn-1-yl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl}ethenyl)-1-(hex-5-yn-1-yl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase编号: 154790
• 分子式: C53H58KN3O10S2
• 平均质量: 1000.27002
• 单一同位素质量: 999.32006875
• SMILES: CC1(c2cc(ccc2[N+](=C1/C=C/C1=C(/C(=C/C=C/2\C(c3cc(ccc3N2CCCCC#C)S(=O)(=O)[O-])(C)C)/CCC1)Oc1ccc(cc1)NC(=O)CCCC(=O)O)CCCCC#C)S(=O)(=O)[O-])C.[K+]
• Canonical SMILES: C#CCCCCN1c2ccc(cc2C(/C/1=C\C=C\1/CCCC(=C1Oc1ccc(cc1)NC(=O)CCCC(=O)O)/C=C/C1=[N+](CCCCC#C)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C53H59N3O10S2.K/c1-7-9-11-13-33-55-45-29-27-41(67(60,61)62)35-43(45)52(3,4)47(55)31-21-37-17-15-18-38(51(37)66-40-25-23-39(24-26-40)54-49(57)19-16-20-50(58)59)22-32-48-53(5,6)44-36-42(68(63,64)65)28-30-46(44)56(48)34-14-12-10-8-2;/h1-2,21-32,35-36H,9-20,33-34H2,3-6H3,(H3-,54,57,58,59,60,61,62,63,64,65);/q;+1/p-1
• InChIKey: YQXFZXZEZDXDBU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-(2-{2-[4-(4-carboxybutanamido)phenoxy]-3-{2-[1-(hex-5-yn-1-yl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl}ethenyl)-1-(hex-5-yn-1-yl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC传统名: potassium 2-(2-{2-[4-(4-carboxybutanamido)phenoxy]-3-{2-[1-(hex-5-yn-1-yl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]ethylidene}cyclohex-1-en-1-yl}ethenyl)-1-(hex-5-yn-1-yl)-3,3-dimethylindol-1-ium-5-sulfonate
• 别名: 2-{2-{2-[4-(4-Carboxybutyrylamino)phenoxy]-3-{2-[1-(hex-5-ynyl)-1,3-dihydro-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene}cyclohex-1-enyl}vinyl}-1-(hex-5-ynyl)-3,3-dimethyl-3H-indolium-5-sulfonate monopotassium salt; Iris 7-WS carboxylic acid

登记号

• MDL号: MFCD18452825
• PubChem SID: 162248928
• PubChem CID: 71311983

理论计算性质

• Acid pKa: -3.2556489
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 4.523851
• LogD (pH = 7.4): 2.8276107
• Log P: 7.328315
• 摩尔折射率: 279.7818 cm^3
• 极化性: 102.0919 Å^3
• 极化表面积: 196.28 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 777 nm; λem 796 nm in 0.1 M phosphate pH 7.0

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 21-26/28-36/37/38
• 安全公开号: 26-28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H312-H315-H319-H335
• GHS警示性声明: P261-P264-P280-P301 + P310-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C53H58KN3O10S2

详细说明

Sigma Aldrich - 00409

Principle
The dye can be activated at the carboxy group for coupling purposes.