EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:38046 - Cy3-bifunctional dye(1−)

ChEBI IDCHEBI:38046
ChEBI NameCy3-bifunctional dye(1−)
Stars
ASCII NameCy3-bifunctional dye(1-)
DefinitionAn organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion.
Last Modified16 April 2012
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC43H49N4O14S2
Net Charge-1
Average Mass910.013
Monoisotopic Mass909.26922
SMILES[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)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/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1
InChIKeyOHOQEZWSNFNUSY-UHFFFAOYSA-M
Roles Classification
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
Cy3-bifunctional dye(1−) (CHEBI:38046) is a Cy3 dye (CHEBI:37987)
Cy3-bifunctional dye(1−) (CHEBI:38046) is a organosulfonate oxoanion (CHEBI:33554)
Cy3-bifunctional dye(1−) (CHEBI:38046) is conjugate base of Cy3-bifunctional dye zwitterion (CHEBI:37990)
Incoming Relation(s)
Cy3-bifunctional dye zwitterion (CHEBI:37990) is conjugate acid of Cy3-bifunctional dye(1−) (CHEBI:38046)
IUPAC Name 
1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate
Registry NumbersSources
Gmelin:1707530Gmelin
Reaxys:18172531Reaxys