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CHEBI:52781 - C3-oxacyanine

ChEBI IDCHEBI:52781
ChEBI NameC3-oxacyanine
Stars
DefinitionA C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end.
Secondary ChEBI IDsCHEBI:51894, CHEBI:52034
Last Modified18 September 2025
SubmitterInma Spiteri, Marcus Ennis
DownloadsMolfile
FormulaC21H21N2O2.I
Net Charge0
Average Mass460.315
Monoisotopic Mass460.06478
SMILES[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C21H21N2O2.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
InChIKeyFIZZUEJIOKEFFZ-UHFFFAOYSA-M
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
C3-oxacyanine (CHEBI:52781) has part C3-oxacyanine cation (CHEBI:52812)
C3-oxacyanine (CHEBI:52781) has role fluorochrome (CHEBI:51217)
C3-oxacyanine (CHEBI:52781) is a 1,3-benzoxazoles (CHEBI:51548)
C3-oxacyanine (CHEBI:52781) is a cyanine dye (CHEBI:37960)
C3-oxacyanine (CHEBI:52781) is a organic iodide salt (CHEBI:50356)
IUPAC Name 
3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
Synonyms  Source
Oxacarbocyanine (C3)ChEBI
CYA1 [3,3-diethyloxacarbo]ChEBI
3,3'-Diethyl-2,2'-oxadicarbocyanine iodideChemIDplus
3,3'-Diethyloxacarbocyanine iodideChemIDplus
DOCI dyeChEBI
C3-OxacyanineChEBI
Registry NumbersSources
Beilstein:3898542Beilstein
CAS:905-96-4ChemIDplus