chempirical

C.I. Acid blue 22

C32H25N3Na2O9S3CAS 28631-66-5737.72 g/mol

Open in Covalent MOL file
H2NSOOO−NSOOOHNHSOOO−Na+Na+
AlkeneIminePrimary amineSecondary amineSulfonic acid

Properties

Molecular formula
C32H25N3Na2O9S3
Molar mass
737.72 g/mol
Exact mass
737.0548 Da
logP
-0.92Crippen estimate
Polar surface area
219.2 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
28631-66-5
SMILES
CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]
InChIKey
XOSXWYQMOYSSKB-UHFFFAOYSA-L
InChI
InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

Weigh it out

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

Names and synonyms

56 names · show all
  • Benzenesulfonic acid, aminomethyl[[4-[(sulfophenyl)amino]phenyl][4-[(sulfophenyl)imino]-2,5-cyclohexadien-1-ylidene]methyl]-, sodium salt (1:2)
  • Benzenesulfonic acid, aminomethyl[[4-[(sulfophenyl)amino]phenyl][4-[(sulfophenyl)imino]-2,5-cyclohexadien-1-ylidene]methyl]-, disodium salt
  • C.I. 42755
  • Acid blue R
  • Acid blue S 2B
  • Acid blue S 3R
  • Acid blue 2BN
  • Acid blue 2R
  • Acid blue SB
  • Acid blue SGR
  • Acid blue SR
  • Acid blue 3R
  • Acid blue 3B
  • Calcocid blue B
  • Calcocid blue R
  • Calcocid blue 2R
  • Calcocid blue 3B
  • Calcocid ink blue G
  • Calcocid ink blue R
  • Ink blue A
  • Ink blue CR
  • Ink blue GS
  • Ink blue RS
  • Mitsui soluble blue B
  • Mitsui soluble blue BNX
  • Paper acid blue BC
  • Pure soluble blue 3B
  • Pure soluble blue 1811
  • Soluble blue
  • Soluble blue B
  • Soluble blue C 4B
  • Soluble blue D 400
  • Soluble blue G
  • Soluble blue 2B
  • Soluble blue 2R
  • Soluble blue RS
  • Soluble blue 3RPA
  • Soluble blue 3M
  • Soluble ink blue G
  • Soluble blue 3B
  • Soluble ink blue R
  • Soluble paper blue W
  • Soluble paper blue 3M
  • Water blue TBA
  • Water blue TR
  • Water blue WGS
  • Water blue WRS
  • Water blue
  • Water sky blue
  • Cotton blue
  • Marine blue V
  • China blue
  • Aniline blue
  • Aniline blue water soluble
  • Acid blue 22
  • Aniline Blue, sodium salt

Work with C.I. Acid blue 22

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

Methyl blue28983-56-455 % similar Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate62152-67-454 % similar Acid fuchsin3244-88-048 % similar Pigment blue 611324-76-145 % similar Xylene cyanol2650-17-139 % similar C.I. Acid blue 1116-95-037 % similar Sodium 2,4-dimethylaniline-6-sulfonate64501-85-536 % similar Acid orange 5554-73-435 % similar

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

Elsewhere

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