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OP6

Summary
Name:6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine
Formula:C26 H33 N2 O3
Formal charge:1
Formula weight:421.552 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.76-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H33N2O3/c1-27(2)26-9-8-24-20-23(6-7-25(24)21-26)5-4-22-10-12-28(13-11-22)14-15-30-18-19-31-17-16-29-3/h4-13,20-21H,14-19H2,1-3H3/q+1
InChIKeyInChI1.06WKTJDXGTTJINPQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCCOCCOCC[n+]1ccc(/C=C/c2ccc3cc(ccc3c2)N(C)C)cc1
SMILESCACTVS3.385COCCOCCOCC[n+]1ccc(C=Cc2ccc3cc(ccc3c2)N(C)C)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)c1ccc2cc(ccc2c1)/C=C/c3cc[n+](cc3)CCOCCOCCOC
SMILESOpenEye OEToolkits2.0.7CN(C)c1ccc2cc(ccc2c1)C=Cc3cc[n+](cc3)CCOCCOCCOC

225399

PDB entries from 2024-09-25

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