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CHEBI:52872 - merocyanine 540 anion

ChEBI IDCHEBI:52872
ChEBI Namemerocyanine 540 anion
Stars
DefinitionAn anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end.
Last Modified28 August 2013
SubmitterSteve
DownloadsMolfile
FormulaC26H32N3O6S2
Net Charge-1
Average Mass546.691
Monoisotopic Mass546.17380
SMILES[H]C(=CC([H])=C1Oc2ccccc2N1CCCS(=O)(=O)[O-])C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O
InChIInChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1
InChIKeySKDUSRXOWAXOCO-UHFFFAOYSA-M
Roles Classification
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
merocyanine 540 anion (CHEBI:52872) has role fluorochrome (CHEBI:51217)
merocyanine 540 anion (CHEBI:52872) is a 1,3-benzoxazoles (CHEBI:51548)
merocyanine 540 anion (CHEBI:52872) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
merocyanine 540 (CHEBI:52129) has part merocyanine 540 anion (CHEBI:52872)
IUPAC Name 
3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate
Synonym  Source
merocyanine 540(1−)ChEBI