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Summary

Name:(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
Formula:C21 H21 N2 O2
Formal charge:1
Molecular weight:333.404 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
OpenEye OEToolkits1.7.6[2-ethoxy-4-(3-isoquinolin-7-ylprop-2-ynoxy)phenyl]methylazanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC
InChIInChI1.03InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1
InChIKeyInChI1.03LQPNDHUHBKXZAG-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]
SMILESCACTVS3.385CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]
SMILES_CANONICALOpenEye OEToolkits1.7.6CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2
SMILESOpenEye OEToolkits1.7.6CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2
167132
PDB entries from 2020-07-29