sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate

• ChemBase编号: 153744
• 分子式: C42H50N3NaO11S2
• 平均质量: 859.97967
• 单一同位素质量: 859.27844572
• SMILES: CCN(CC)c1ccc2c(c1)OC(=C/C/2=C\C=C\C=C\C1=[N+](c2ccc(cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C(C)(C)C.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)OC(=C/C/2=C\C=C\C=C\C1=[N+](CCCS(=O)(=O)[O-])c2c(C1(C)CCCC(=O)ON1C(=O)CCC1=O)cc(cc2)S(=O)(=O)[O-])C(C)(C)C)CC.[Na+]
• InChI: InChI=1S/C42H51N3O11S2.Na/c1-7-43(8-2)30-17-19-32-29(26-37(41(3,4)5)55-35(32)27-30)14-10-9-11-15-36-42(6,23-12-16-40(48)56-45-38(46)21-22-39(45)47)33-28-31(58(52,53)54)18-20-34(33)44(36)24-13-25-57(49,50)51;/h9-11,14-15,17-20,26-28H,7-8,12-13,16,21-25H2,1-6H3,(H-,49,50,51,52,53,54);/q;+1/p-1
• InChIKey: IIZDVYZSEGBVAF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC传统名: sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]penta-1,3-dien-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• 别名: Fluorescent red 731 reactive

登记号

• MDL号: MFCD05665382
• PubChem SID: 162247883; 24880407
• PubChem CID: 10010832

理论计算性质

• Acid pKa: -2.0509863
• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 2.7138722
• LogD (pH = 7.4): 2.3226523
• Log P: 3.6099017
• 摩尔折射率: 234.0289 cm^3
• 极化性: 85.98653 Å^3
• 极化表面积: 193.56 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 634 nm; λem 744 nm in 0.1 M phosphate pH 7.0

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

• 适用性: suitable for fluorescence
• Empirical Formula (Hill Notation): C42H50N3NaO11S2

详细说明

Sigma Aldrich - 56794

General description
Fluorescent red 731 reactive is a fluorescent label for the near infrared area, where sample autofluorescence might be critical or penetration of tissue or other matrix is required. Fluorescent red 731 reactive shows strong fluorescence (molar absorption 225 000 M-1cm-1)