ethyl (3R)-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Systemtic Name: ethyl (3R)-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: ethyl (3R)-2-[(4-isopropylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3R)-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl (3R)-2-[(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3R)-2-(4-isopropylbenzyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid ethyl ester Formula: C22H28NO2+ MolecularWeight: 338.46322

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC2=CC=CC=C2C[NH+]1CC3=CC=C(C=C3)C(C)C

Isomeric SMILES

CCOC(=O)[C@H]1CC2=CC=CC=C2C[NH+]1CC3=CC=C(C=C3)C(C)C

InChI

InChI=1S/C22H27NO2/c1-4-25-22(24)21-13-19-7-5-6-8-20(19)15-23(21)14-17-9-11-18(12-10-17)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3/p+1/t21-/m1/s1