CHEBI:52177 - NIR-3 dye

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ChEBI Name NIR-3 dye
ChEBI ID CHEBI:52177
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C36H42K2N2O11S3
Net Charge 0
Average Mass 853.11700
Monoisotopic Mass 852.12249
InChI InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
InChIKey XULWNLNVIZGOMP-UHFFFAOYSA-L
SMILES [K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Roles Classification
Application(s): fluorochrome
A fluorescent dye used to stain biological specimens.
dye

(via cyanine dye )
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ChEBI Ontology
Outgoing NIR-3 dye (CHEBI:52177) has part NIR-3(2−) (CHEBI:52875)
NIR-3 dye (CHEBI:52177) has role fluorochrome (CHEBI:51217)
NIR-3 dye (CHEBI:52177) is a cyanine dye (CHEBI:37960)
NIR-3 dye (CHEBI:52177) is a organic potassium salt (CHEBI:50394)
IUPAC Names
dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
Synonyms Sources
Near infrared 3 ChEBI
Near infrared cromophore 3 ChEBI
NIR3 ChEBI
Manual Xref Database
WO03082988 Patent
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Last Modified
30 July 2009