chempirical

Methyl blue

C37H28N3Na2O9S3+CAS 28983-56-4800.80 g/mol

Open in Covalent MOL file
HN+SOOO−HNSOOHONHSOOO−Na+Na+
AlkeneSecondary amineSulfonic acid

Properties

Molecular formula
C37H28N3Na2O9S3+
Molar mass
800.80 g/mol
Exact mass
800.0783 Da
logP
-0.98Crippen estimate
Polar surface area
206.8 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
10

Hazards

Not classified as hazardous under GHS by 2,210 ECHA notifiers. Aggregated from 2,210 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
28983-56-4
SMILES
C1=CC(=[NH+]C2=CC=C(C=C2)S(=O)(=O)[O-])C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]
InChIKey
MCPLVIGCWWTHFH-UHFFFAOYSA-M
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-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

47 names · show all
  • Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, sodium salt (1:2)
  • C.I. Acid Blue 93, disodium salt
  • C.I. Acid blue 93
  • Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, disodium salt
  • C.I. 42780
  • Acid leather blue HER
  • Brilliant lake blue G
  • Helvetia blue
  • Helvetia blue I
  • Helvetia blue pure I
  • Ink blue
  • Ink blue G
  • Ink blue BA
  • Ink blue BJTBN 80
  • Ink blue M
  • Ink blue N
  • Ink blue BJTBNA 80
  • Ink blue BJTN
  • Ink blue special
  • Ink blue WGS
  • Ink blue WRS
  • Methyl blue (biological stain)
  • Orient soluble blue OBB
  • Pure soluble blue I
  • Silk blue H
  • Solar soluble blue BN
  • Sky blue G
  • Soluble blue
  • Special soluble blue HT
  • Water blue B
  • Water blue in
  • Water blue I old type 1240a
  • Soluble blue 8B
  • Acid blue 93
  • Cotton blue
  • Orient soluble blue OBC
  • Ink blue BJT
  • Aniline blue
  • Water blue 6B
  • Acid blue FG
  • Soluble blue OBB
  • Acid ink blue G
  • Conacid blue NC
  • Vicoacid ink blue
  • Dycosacid ink blue G
  • Orient soluble blue OBX
  • Soluble blue OBX

Work with Methyl blue

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

C.I. Acid blue 2228631-66-555 % similar Sodium diphenylamine-4-sulfonate6152-67-643 % similar Pigment blue 611324-76-140 % similar Acid orange 5554-73-439 % similar Barium diphenylamine-4-sulfonate6211-24-138 % similar Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate62152-67-438 % similar C.I. Acid blue 1116-95-036 % similar C.I. Mordant black 131324-21-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook