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CHEBI:87478 - methyl blue(2−)

ChEBI IDCHEBI:87478
ChEBI Namemethyl blue(2−)
Stars
ASCII Namemethyl blue(2-)
Last Modified18 March 2025
SubmitterSteve
DownloadsMolfile
FormulaC37H27N3O9S3
Net Charge-2
Average Mass753.836
Monoisotopic Mass753.09204
SMILESO=S(=O)([O-])c1ccc(Nc2ccc(C(=C3C=CC(=[NH+]c4ccc(S(=O)(=O)[O-])cc4)C=C3)c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p-2
InChIKeyRFKJHQXSLBUONF-UHFFFAOYSA-L
ChEBI Ontology
Outgoing Relation(s)
methyl blue(2−) (CHEBI:87478) is a organosulfonate oxoanion (CHEBI:33554)
methyl blue(2−) (CHEBI:87478) is conjugate base of methyl blue free acid (CHEBI:87477)
Incoming Relation(s)
methyl blue (CHEBI:87472) has part methyl blue(2−) (CHEBI:87478)
methyl blue free acid (CHEBI:87477) is conjugate acid of methyl blue(2−) (CHEBI:87478)
IUPAC Name 
4,4'-{({4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonate)
Registry NumbersSources
Reaxys:13789956Reaxys