sodium 4-tert-butyl-7-(diethylamino)-2-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ4-chromen-1-ylium

• ChemBase ID: 153793
• Molecular Formular: C40H48N3NaO11S2
• Molecular Mass: 833.94239
• Monoisotopic Mass: 833.26279565
• SMILES: CCN(CC)c1ccc2c(cc([o+]c2c1)/C=C/C=C\1/C(c2cc(ccc2N1CCCS(=O)(=O)[O-])S(=O)(=O)[O-])(C)CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)C.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c(cc2C(C)(C)C)/C=C/C=C/1\N(CCCS(=O)(=O)[O-])c2c(C1(C)CCCC(=O)ON1C(=O)CCC1=O)cc(cc2)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C40H49N3O11S2.Na/c1-7-41(8-2)27-15-17-30-31(39(3,4)5)25-28(53-34(30)24-27)12-9-13-35-40(6,21-10-14-38(46)54-43-36(44)19-20-37(43)45)32-26-29(56(50,51)52)16-18-33(32)42(35)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: LOQUEEMWCQUZFG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-tert-butyl-7-(diethylamino)-2-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• IUPAC Traditional name: sodium 4-tert-butyl-7-(diethylamino)-2-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• Synonyms: Fluorescent red 681 reactive

Database IDs

• MDL Number: MFCD06202024
• PubChem SID: 24878033; 162247932
• PubChem CID: 10010713

CALCULATED PROPERTIES

• Acid pKa: -3.608191
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.065843
• LogD (pH = 7.4): 1.0658005
• Log P: 1.77375
• Molar Refractivity: 223.0748 cm^3
• Polarizability: 83.41715 Å^3
• Polar Surface Area: 197.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 670 nm; λem 706 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: -20°C

Product Information

• Purity: ≥90% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C40H48N3NaO11S2

DETAILS

Sigma Aldrich - 53433

General description
Fluorescent red 681 reactive is a fluorescent label especially well suited for excitation by Argon-Krypton or Krypton lasers (at 676 nm). Fluorescent red 681 reactive shows strong fluorescence.