CTI

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Summary

Name:1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Synonyms:chelerythrine
Formula:C21 H18 N O4
Formal charge:1
Molecular weight:348.372 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
OpenEye OEToolkits1.7.01,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
SMILES_CANONICALCACTVS3.370COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILESCACTVS3.370COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILES_CANONICALOpenEye OEToolkits1.7.0C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
SMILESOpenEye OEToolkits1.7.0C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
InChIInChI1.03InChI=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
InChIKeyInChI1.03LLEJIEBFSOEYIV-UHFFFAOYSA-N
167518
PDB entries from 2020-08-12