methyl 4-chloranyl-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]benzoate

Systemtic Name: methyl 4-chloranyl-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanoylamino]benzoate Openeye Name: methyl 4-chloro-3-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzoate CAS Name: 4-chloro-3-[[1-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-chloro-3-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzoate Traditional Name: 4-chloro-3-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzoic acid methyl ester Formula: C19H20ClN2O3+ MolecularWeight: 359.8267

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19ClN2O3/c1-25-19(24)14-6-7-16(20)17(10-14)21-18(23)12-22-9-8-13-4-2-3-5-15(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)/p+1