EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:51895 - C3-thiacarbocyanine

ChEBI IDCHEBI:51895
ChEBI NameC3-thiacarbocyanine
Stars
Last Modified17 October 2009
SubmitterInma Spiteri
DownloadsMolfile
FormulaC21H21N2S2.I
Net Charge0
Average Mass492.451
Monoisotopic Mass492.01909
SMILES[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC.[I-]
InChIInChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyVZBILKJHDPEENF-UHFFFAOYSA-M
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
C3-thiacarbocyanine (CHEBI:51895) has part C3-thiacarbocyanine cation (CHEBI:52806)
C3-thiacarbocyanine (CHEBI:51895) has role fluorochrome (CHEBI:51217)
C3-thiacarbocyanine (CHEBI:51895) is a benzothiazoles (CHEBI:37947)
C3-thiacarbocyanine (CHEBI:51895) is a cyanine dye (CHEBI:37960)
IUPAC Name 
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
Synonym  Source
C3-Thiacyanine DyeChEBI