dimethyl 5-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[1-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H23N2O5+ MolecularWeight: 383.41772

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)C[NH+]2CCC3=CC=CC=C3C2)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)C[NH+]2CCC3=CC=CC=C3C2)C(=O)OC

InChI

InChI=1S/C21H22N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,24)/p+1