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A1EKE

Summary
Name:2-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]isoquinolin-2-ium-2-yl]ethanol
Formula:C26 H24 N O3
Formal charge:1
Formula weight:398.474 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]isoquinolin-2-ium-2-yl]ethanol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H24NO3/c1-18-23(20-5-6-22-17-27(11-12-28)10-9-19(22)15-20)3-2-4-24(18)21-7-8-25-26(16-21)30-14-13-29-25/h2-10,15-17,28H,11-14H2,1H3/q+1
InChIKeyInChI1.06PHWWFLCYUUPOEK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1c(cccc1c2ccc3c[n+](CCO)ccc3c2)c4ccc5OCCOc5c4
SMILESCACTVS3.385Cc1c(cccc1c2ccc3c[n+](CCO)ccc3c2)c4ccc5OCCOc5c4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cccc1c2ccc3c(c2)OCCO3)c4ccc5c[n+](ccc5c4)CCO
SMILESOpenEye OEToolkits2.0.7Cc1c(cccc1c2ccc3c(c2)OCCO3)c4ccc5c[n+](ccc5c4)CCO

254917

PDB entries from 2026-06-10

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