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CHEBI:59601 - patent blue V

ChEBI IDCHEBI:59601
ChEBI Namepatent blue V
Stars
DefinitionAn iminium ion that is a dark bluish synthetic dye used as a food colouring agent
Last Modified13 March 2017
SubmitterSteve
DownloadsMolfile
FormulaC27H33N2O7S2
Net Charge+1
Average Mass561.702
Monoisotopic Mass561.17237
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1
InChIKeyDHAHKSQXIXFZJB-UHFFFAOYSA-O
Roles Classification
Biological Role:
allergen  A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
patent blue V (CHEBI:59601) has role allergen (CHEBI:50904)
patent blue V (CHEBI:59601) has role dye (CHEBI:37958)
patent blue V (CHEBI:59601) is a iminium ion (CHEBI:35286)
IUPAC Name 
N-(4-{[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium
Registry NumbersSources
Reaxys:15587856Reaxys
Citations