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WAM

Summary
Name:2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
Formula:C20 H19 N2 O3
Formal charge:1
Formula weight:335.376 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
OpenEye OEToolkits2.0.72-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinolin-1-ium-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
InChIInChI1.03InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1
InChIKeyInChI1.03VIXQOJJAMXIXBH-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C
SMILESCACTVS3.385COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3ccccc3[n+]2C
SMILES_CANONICALOpenEye OEToolkits2.0.7C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N
SMILESOpenEye OEToolkits2.0.7C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N

221371

PDB entries from 2024-06-19

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