sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

• ChemBase编号: 144690
• 分子式: C37H44ClN2NaO6S2
• 平均质量: 735.32783
• 单一同位素质量: 734.2227011
• SMILES: CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2CCCCS(=O)(=O)[O-])(C)C)/CC1)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: ClC1=C(CC/C/1=C/C=C/1\N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2.[Na+]
• InChI: InChI=1S/C37H45ClN2O6S2.Na/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46;/h5-8,13-16,19-22H,9-12,17-18,23-26H2,1-4H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: MIOUAELAUIYKFC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
• IUPAC传统名: sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene}cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium
• 别名: 2-[2-[2-氯-3-[2-[1,3-二氢-3,3-二甲基-1-(4-磺酸丁基)-2H-吲哚-2-亚基]-亚乙基]-1-环戊烯-1-基]-乙烯基]-3,3-二甲基-1-(4-磺酸丁基)-3H-吲哚鎓氢氧化物内盐 钠盐; IR-806; 2-[2-[2-chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-ethylidene]-1-cyclopenten-1-yl]-ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium hydroxide, inner salt sodium salt

登记号

• MDL号: MFCD03427058
• PubChem SID: 162238902; 24878678
• PubChem CID: 71311112

理论计算性质

• Acid pKa: -1.0247761
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.196842
• LogD (pH = 7.4): 3.1866958
• Log P: 4.3591332
• 摩尔折射率: 207.4607 cm^3
• 极化性: 75.75762 Å^3
• 极化表面积: 120.65 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 214-218 °C(lit.)
• 紫外吸收波长: λmax 806 nm

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 主要成分: Dye content, 90%
• Empirical Formula (Hill Notation): C37H44ClN2NaO6S2

详细说明

Sigma Aldrich - 543349

Features and Benefits
可溶于水，用作激光和近红外染料
包装
250 mg in glass bottle