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CHEBI:38039 - Cy5-bifunctional dye

ChEBI IDCHEBI:38039
ChEBI NameCy5-bifunctional dye
Stars
DefinitionAn iminium betaine derived from a Cy5 dye.
Last Modified2 December 2011
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC45H52N4O14S2
Net Charge0
Average Mass937.059
Monoisotopic Mass936.29214
SMILES[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)
InChIKeyMGIODCZGPVDROX-UHFFFAOYSA-N
Roles Classification
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
Cy5-bifunctional dye (CHEBI:38039) is a Cy5 dye (CHEBI:37989)
Cy5-bifunctional dye (CHEBI:38039) is a iminium betaine (CHEBI:35285)
IUPAC Name 
1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate
Registry NumbersSources
Reaxys:20701903Reaxys