(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]piperidin-1-ium-3-carboxylate Formula: C17H22N2O3 MolecularWeight: 302.36818

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC(=O)N2CCC3=CC=CC=C3C2)C(=O)[O-]

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC(=O)N2CCC3=CC=CC=C3C2)C(=O)[O-]

InChI

InChI=1S/C17H22N2O3/c20-16(12-18-8-3-6-15(10-18)17(21)22)19-9-7-13-4-1-2-5-14(13)11-19/h1-2,4-5,15H,3,6-12H2,(H,21,22)/t15-/m0/s1