EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:52812 - C3-oxacyanine cation

ChEBI IDCHEBI:52812
ChEBI NameC3-oxacyanine cation
Stars
DefinitionThe cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end.
Last Modified28 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC21H21N2O2
Net Charge+1
Average Mass333.411
Monoisotopic Mass333.15975
SMILES[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC
InChIInChI=1S/C21H21N2O2/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/q+1
InChIKeyVZUFSMBGWBLOCB-UHFFFAOYSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
C3-oxacyanine cation (CHEBI:52812) has role fluorochrome (CHEBI:51217)
C3-oxacyanine cation (CHEBI:52812) is a 1,3-benzoxazoles (CHEBI:51548)
C3-oxacyanine cation (CHEBI:52812) is a benzoxazolium ion (CHEBI:52841)
C3-oxacyanine cation (CHEBI:52812) is a cyanine dye (CHEBI:37960)
Incoming Relation(s)
C3-oxacyanine (CHEBI:52781) has part C3-oxacyanine cation (CHEBI:52812)
IUPAC Name 
3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
Synonym  Source
3,3'-DiethyloxacarbocyanineChemIDplus
Registry NumbersSources
CAS:37069-75-3ChemIDplus