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CHEBI:52176 - NIR-2 dye

ChEBI IDCHEBI:52176
ChEBI NameNIR-2 dye
Stars
Last Modified30 July 2009
SubmitterInma Spiteri
DownloadsMolfile
FormulaC36H38N2O11S3.2K
Net Charge0
Average Mass849.100
Monoisotopic Mass848.09119
SMILES[H]C(=CC([H])=C1N(CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc2C1(C)C)C=C([H])C1=[N+](CC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2C1(C)C.[K+].[K+]
InChIInChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
InChIKeyAUQMGYLQQPSCNH-UHFFFAOYSA-L
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
NIR-2 dye (CHEBI:52176) has part NIR-2(2−) (CHEBI:52874)
NIR-2 dye (CHEBI:52176) has role fluorochrome (CHEBI:51217)
NIR-2 dye (CHEBI:52176) is a cyanine dye (CHEBI:37960)
NIR-2 dye (CHEBI:52176) is a organic potassium salt (CHEBI:50394)
IUPAC Names 
dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate
dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate
Synonyms  Source
Near infrared 2ChEBI
Near infrared cromophore 2ChEBI
NIR2ChEBI
Manual XrefsDatabases
WO03082988Patent