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

Systemtic Name: methyl 3-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Openeye Name: methyl 3-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate CAS Name: 3-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoic acid methyl ester IUPAC Name: methyl 3-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Traditional Name: 3-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoic acid methyl ester Formula: C21H26NO4+ MolecularWeight: 356.43544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO4/c1-4-25-18-12-14-9-10-22-20(17(14)13-19(18)26-5-2)15-7-6-8-16(11-15)21(23)24-3/h6-8,11-13,20,22H,4-5,9-10H2,1-3H3/p+1/t20-/m0/s1