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CHEBI:52193 - NIR-820 dye

Default Structure
ChEBI IDCHEBI:52193
ChEBI NameNIR-820 dye
Stars
Last Modified19 March 2009
SubmitterInma Spiteri
DownloadsMolfile
FormulaH.C40H46ClN2O10S2
Net Charge0
Average Mass815.407
Monoisotopic Mass814.23607
SMILES[H+].[H]C(=C([H])C1=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc2C1(C)C)C1=C(Cl)C(=C([H])C([H])=C2N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)O)cc3C2(C)C)CCC1
InChIInChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)
InChIKeyHJEIDWZAADEXGG-UHFFFAOYSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
NIR-820 dye (CHEBI:52193) has role fluorochrome (CHEBI:51217)
NIR-820 dye (CHEBI:52193) is a cyanine dye (CHEBI:37960)
IUPAC Name 
4-{5-carboxy-2-[2-(3-{2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}butane-1-sulfonate
Synonym  Source
NIR820ChEBI