chempirical

Azure C

C13H12ClN3SCAS 531-57-7277.77 g/mol

Open in Covalent MOL file
NHNNH2S+Cl−
Primary amineSecondary amine

Properties

Molecular formula
C13H12ClN3S
Molar mass
277.77 g/mol
Exact mass
277.0440 Da
logP
0.36Crippen estimate
Polar surface area
50.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
531-57-7
SMILES
CNc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChIKey
OBKVLZKRUVYQNQ-UHFFFAOYSA-M
InChI
InChI=1S/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

6 names
  • Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride (1:1)
  • Phenothiazin-5-ium, 3-amino-7-(methylamino)-, chloride
  • Monomethylthionine
  • 3-Amino-7-methylaminophenazathionium chloride
  • Monomethylthionine chloride
  • 3-Amino-7-methylaminophenothiazin-5-ium chloride

Work with Azure C

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

Thionine581-64-671 % similar Azure ii37247-10-264 % similar Azure B531-55-564 % similar Azure A531-53-359 % similar Thionine acetate78338-22-450 % similar N-Methyl-P-phenylenediamine623-09-643 % similar Methylene blue61-73-443 % similar Methylene blue trihydrate7220-79-340 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook