EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:52129 - merocyanine 540

ChEBI IDCHEBI:52129
ChEBI Namemerocyanine 540
Stars
Last Modified28 November 2011
SubmitterInma Spiteri
DownloadsMolfile
FormulaC26H32N3O6S2.Na
Net Charge0
Average Mass569.681
Monoisotopic Mass569.16302
SMILES[H]C(=CC([H])=C1Oc2ccccc2N1CCCS(=O)(=O)[O-])C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O.[Na+]
InChIInChI=1S/C26H33N3O6S2.Na/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);/q;+1/p-1
InChIKeyOSQUFVVXNRMSHL-UHFFFAOYSA-M
Roles Classification
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
merocyanine 540 (CHEBI:52129) has part merocyanine 540 anion (CHEBI:52872)
merocyanine 540 (CHEBI:52129) has role fluorochrome (CHEBI:51217)
merocyanine 540 (CHEBI:52129) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium 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
Registry NumbersSources
CAS:62796-23-0ChemIDplus
CAS:62796-23-0NIST Chemistry WebBook