chempirical

Chelerythrine chloride

C21H18ClNO4CAS 3895-92-9383.83 g/mol

Open in Covalent MOL file
ON+OOOCl−
AcetalEther

Properties

Molecular formula
C21H18ClNO4
Molar mass
383.83 g/mol
Exact mass
383.0924 Da
Melting point
205–206 °C
logP
0.72Crippen estimate
Polar surface area
40.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
3895-92-9
SMILES
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey
WEEFNMFMNMASJY-UHFFFAOYSA-M
InChI
InChI=1S/C21H18NO4.ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1

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

Names and synonyms

6 names
  • Chelerythrine, chloride
  • [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride (1:1)
  • [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride
  • Chelerythrinium chloride
  • NSC 646662
  • Broussonpapyrine chloride

Work with Chelerythrine chloride

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

Chelerythrine chloride-sanguinarine chloride mixt.112025-60-294 % similar Chelerythrine34316-15-993 % similar Sanguinarine hydrochloride5578-73-479 % similar Sanguinarine2447-54-373 % similar Berberine hydrochloride633-65-850 % similar Berberine2086-83-145 % similar Palmatine chloride10605-02-441 % similar Neutral berberine sulfate316-41-639 % similar

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

Same formula

Nitidine, chloride13063-04-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook