chempirical

Thionine acetate

C14H13N3O2SCAS 78338-22-4287.34 g/mol

Open in Covalent MOL file
OO−H2NNNH2S+
Carboxylic acidPrimary amine

Properties

Molecular formula
C14H13N3O2S
Molar mass
287.34 g/mol
Exact mass
287.0728 Da
logP
1.65Crippen estimate
Polar surface area
105.1 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0

Identifiers

CAS number
78338-22-4
SMILES
CC(=O)[O-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1
InChIKey
OWXBIRAFHWASMS-UHFFFAOYSA-M
InChI
InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1

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

Names and synonyms

5 names
  • Phenothiazin-5-ium, 3,7-diamino-, acetate (1:1)
  • Phenothiazin-5-ium, 3,7-diamino-, acetate
  • 3,7-Diaminophenothiazin-5-ium acetate
  • Thionin acetate
  • 3,7-Diamino-5λ4-phenothiazin-5-ylium acetate

Work with Thionine acetate

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

Thionine581-64-659 % similar Azure A531-53-350 % similar Azure C531-57-750 % similar Cresyl violet acetate10510-54-047 % similar Methylene blue61-73-435 % similar 6-Amino-2-methylquinoline65079-19-833 % similar Methylene blue trihydrate7220-79-333 % similar Bis(triphenylphosphine)palladium diacetate14588-08-033 % similar

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

Elsewhere

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