ethyl (3R)-2-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Systemtic Name: ethyl (3R)-2-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Openeye Name: ethyl (3R)-2-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate CAS Name: (3R)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl (3R)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Traditional Name: (3R)-2-(4-hydroxy-3,5-dimethoxy-benzyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylic acid ethyl ester Formula: C21H26NO5+ MolecularWeight: 372.43484

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO5/c1-4-27-21(24)17-11-15-7-5-6-8-16(15)13-22(17)12-14-9-18(25-2)20(23)19(10-14)26-3/h5-10,17,23H,4,11-13H2,1-3H3/p+1/t17-/m1/s1