Chelerythrine

C21H18NO4+CAS 34316-15-9348.38 g/mol

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Properties

Molecular formula
C21H18NO4+
Molar mass
348.38 g/mol
Exact mass
348.1236 Da
Melting point
199 °C
logP
3.72Crippen estimate
Polar surface area
40.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
34316-15-9
SMILES
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey
LLEJIEBFSOEYIV-UHFFFAOYSA-N
InChI
InChI=1S/C21H18NO4/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/q+1

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Names and synonyms

6 names
  • [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-
  • 1,2-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium
  • Cheleritrine
  • Toddalin
  • Toddaline
  • Broussonpapyrine

Work with Chelerythrine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chelerythrine chloride3895-92-9Salt

Similar compounds

Chelerythrine chloride-sanguinarine chloride mixt.112025-60-288 % similar Sanguinarine2447-54-378 % similar Sanguinarine chloride5578-73-473 % similar Nitidine, chloride13063-04-269 % similar Berberine2086-83-147 % similar Berberine hydrochloride633-65-845 % similar Neutral berberine sulfate316-41-641 % similar Berberine bisulfate633-66-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia