[isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methylbenzoate

Systemtic Name: [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methylbenzoate Openeye Name: [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [1-isoquinolin-2-iumyl(phenyl)methyl] ester IUPAC Name: [isoquinolin-2-ium-1-yl(phenyl)methyl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [isoquinolin-2-ium-1-yl(phenyl)methyl] ester Formula: C24H20NO2+ MolecularWeight: 354.4211

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC(C2=CC=CC=C2)C3=[NH+]C=CC4=CC=CC=C43

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC(C2=CC=CC=C2)C3=[NH+]C=CC4=CC=CC=C43

InChI

InChI=1S/C24H19NO2/c1-17-11-13-20(14-12-17)24(26)27-23(19-8-3-2-4-9-19)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3/p+1