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

Systemtic Name: 2-[(1S)-6,7-bis(oxidanyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Openeye Name: 2-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate CAS Name: 2-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate IUPAC Name: 2-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Traditional Name: 2-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]benzoate Formula: C16H15NO4 MolecularWeight: 285.2946

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]C(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

C1C[NH2+][C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3C(=O)[O-]

InChI

InChI=1S/C16H15NO4/c18-13-7-9-5-6-17-15(12(9)8-14(13)19)10-3-1-2-4-11(10)16(20)21/h1-4,7-8,15,17-19H,5-6H2,(H,20,21)/t15-/m1/s1