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

• ChemBase ID: 153745
• Molecular Formular: C40H48N3NaO11S2
• Molecular Mass: 833.94239
• Monoisotopic Mass: 833.26279565
• SMILES: CCN(CC)c1ccc2c(c1)OC(=C/C/2=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\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/C40H49N3O11S2.Na/c1-7-41(8-2)28-15-17-30-27(24-35(39(3,4)5)53-33(30)25-28)12-9-13-34-40(6,21-10-14-38(46)54-43-36(44)19-20-37(43)45)31-26-29(56(50,51)52)16-18-32(31)42(34)22-11-23-55(47,48)49;/h9,12-13,15-18,24-26H,7-8,10-11,14,19-23H2,1-6H3,(H-,47,48,49,50,51,52);/q;+1/p-1
• InChIKey: FLVFZXRJCNTEDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: sodium 2-{3-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]prop-1-en-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• Synonyms: Fluorescent red 636 reactive

Database IDs

• MDL Number: MFCD05665381
• PubChem SID: 24885907; 162247884
• PubChem CID: 10259910

CALCULATED PROPERTIES

• Acid pKa: -2.0509865
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 2.1862013
• LogD (pH = 7.4): 1.7954202
• Log P: 3.082686
• Molar Refractivity: 223.7103 cm^3
• Polarizability: 82.56566 Å^3
• Polar Surface Area: 193.56 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 636 nm; λem 665 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥70% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C40H48N3NaO11S2

DETAILS

Sigma Aldrich - 69296

Application
This fluorescent label has a very high molar absorption (190,000).
General description
Fluorescent Red 636 reactive is a fluorescent label especially well suited for excitation by He-Ne-lasers (at 633 nm). Fluorescent red 636 reactive shows strong fluorescence (molar absorption 190 000 M-1cm-1) and good solubility in water.