Chem
J-GLOBAL ID：200907045116214265   Nikkaji number：J81.928J

Methyl blue

メチルブルー
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C37H27N3Na2O9S3
Molecular formula furigana： C37-H27-N3-NA2-O9-S3
Molecular weight： 799.790
InChI： InChI=1S/C37H29N3O9S3.2Na/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);;/q;2*+1/p-2
InChI key： MCPLVIGCWWTHFH-UHFFFAOYSA-L
SMILES： OS(=O)(=O)c1ccc(cc1)/N=C/1\C=CC(=C(c2ccc(Nc3ccc(cc3)S(=O)(=O)O[Na])cc2)c2ccc(Nc3ccc(cc3)S(=O)(=O)O[Na])cc2)C=C1
Systematic name  (4)：
  • 4-[[4-[ビス[4-[(4-ソジオスルホフェニル)アミノ]フェニル]メチレン]-2,5-シクロヘキサジエン-1-イリデン]アミノ]ベンゼンスルホン酸
  • 4-[[4-[ビス[4-(4-ソジオスルホアニリノ)フェニル]メチレン]-2,5-シクロヘキサジエン-1-イリデン]アミノ]ベンゼンスルホン酸
  • 4-[(4-{ビス[4-({4-[(ソジオオキシ)スルホニル]フェニル}アミノ)フェニル]メチリデン}シクロヘキサ-2,5-ジエン-1-イリデン)アミノ]ベンゼン-1-スルホン酸
  • 4-[(4-{bis[4-({4-[(sodiooxy)sulfonyl]phenyl}amino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulfonic acid
Other name (14)：
  • メチルブルー
  • C.I.42780
  • Ink Blue
  • Cotton Blue
  • Helvetia Blue
Show all
CAS registry number： 28983-56-4
Regulation number (3)：
  • (5)-1658
  • EINECS2493529
  • TSCA(28983-56-4)
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