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CHEBI:52821 - DY-631(1−)

ChEBI IDCHEBI:52821
ChEBI NameDY-631(1−)
Stars
ASCII NameDY-631(1-)
DefinitionAn anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end.
Last Modified28 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC36H45N2O9S2
Net Charge-1
Average Mass713.895
Monoisotopic Mass713.25720
SMILES[H]C(C([H])=C1N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O)=C([H])c1cc(C(C)(C)C)[o+]c2cc(N(CC)CC)ccc12
InChIInChI=1S/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1
InChIKeyXJTQASBWGKXGQP-UHFFFAOYSA-M
Roles Classification
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
DY-631(1−) (CHEBI:52821) has role fluorochrome (CHEBI:51217)
DY-631(1−) (CHEBI:52821) is a organosulfonate oxoanion (CHEBI:33554)
Incoming Relation(s)
DY-631 (CHEBI:51946) has part DY-631(1−) (CHEBI:52821)
IUPAC Names 
2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate
2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate