4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate

Systemtic Name: 4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Openeye Name: 4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate CAS Name: 4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate IUPAC Name: 4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Traditional Name: 4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Formula: C20H23NO4 MolecularWeight: 341.40092

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C([NH2+]CCC2=C1)C3=CC=C(C=C3)C(=O)[O-])OCC

Isomeric SMILES

CCOC1=C(C=C2[C@@H]([NH2+]CCC2=C1)C3=CC=C(C=C3)C(=O)[O-])OCC

InChI

InChI=1S/C20H23NO4/c1-3-24-17-11-15-9-10-21-19(16(15)12-18(17)25-4-2)13-5-7-14(8-6-13)20(22)23/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3,(H,22,23)/t19-/m0/s1