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CHEBI:38045 - Cy3-monofunctional dye(1−)

ChEBI IDCHEBI:38045
ChEBI NameCy3-monofunctional dye(1−)
Stars
ASCII NameCy3-monofunctional dye(1-)
DefinitionAn organosulfonate oxoanion derived from a Cy3 dye.
Last Modified2 December 2011
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC35H40N3O10S2
Net Charge-1
Average Mass726.850
Monoisotopic Mass726.21606
SMILES[H]C(=CC([H])=C1N(CC)c2ccc(S(=O)(=O)[O-])cc2C1(C)C)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
InChIInChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1
InChIKeySOVMUUCAZOFIQP-UHFFFAOYSA-M
Roles Classification
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
Cy3-monofunctional dye(1−) (CHEBI:38045) is a Cy3 dye (CHEBI:37987)
Cy3-monofunctional dye(1−) (CHEBI:38045) is a organosulfonate oxoanion (CHEBI:33554)
IUPAC Names 
1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[3-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate
2-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate
Registry NumbersSources
Gmelin:1707321Gmelin