CHEBI:87477 - methyl blue free acid

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ChEBI Name methyl blue free acid
ChEBI ID CHEBI:87477
Definition An 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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C37H29N3O9S3
Net Charge 0
Average Mass 755.83600
Monoisotopic Mass 755.10659
InChI InChI=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)
InChIKey RFKJHQXSLBUONF-UHFFFAOYSA-N
SMILES OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=Nc2ccc(cc2)S(O)(=O)=O)c2ccc(Nc3ccc(cc3)S(O)(=O)=O)cc2)cc1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 blue ChemIDplus
Registry Numbers Types Sources
27536483 Reaxys Registry Number Reaxys
61489-48-3 CAS Registry Number ChemIDplus
Last Modified
14 August 2015