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CHEBI:87477 - methyl blue free acid

Default Structure
ChEBI IDCHEBI:87477
ChEBI Namemethyl blue free acid
Stars
DefinitionAn arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue).
Last Modified14 August 2015
SubmitterSteve
DownloadsMolfile
FormulaC37H29N3O9S3
Net Charge0
Average Mass755.852
Monoisotopic Mass755.10659
SMILESO=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)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)
InChIKeyRFKJHQXSLBUONF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
methyl blue free acid (CHEBI:87477) is a arenesulfonic acid (CHEBI:33555)
methyl blue free acid (CHEBI:87477) is a aromatic amine (CHEBI:33860)
methyl blue free acid (CHEBI:87477) is a imine (CHEBI:24783)
methyl blue free acid (CHEBI:87477) is a secondary amino compound (CHEBI:50995)
methyl blue free acid (CHEBI:87477) is conjugate acid of methyl blue(2−) (CHEBI:87478)
Incoming Relation(s)
methyl blue(2−) (CHEBI:87478) is conjugate base of methyl blue free acid (CHEBI:87477)
IUPAC Name 
4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid)
Synonym  Source
Aniline blueChemIDplus
Registry NumbersSources
Reaxys:27536483Reaxys
CAS:61489-48-3ChemIDplus