4-[[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylate

Systemtic Name: 4-[[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylate Openeye Name: 4-[[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]methyl]cyclohexanecarboxylate CAS Name: 4-[[[oxo-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methyl]amino]methyl]-1-cyclohexanecarboxylate IUPAC Name: 4-[[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate Traditional Name: 4-[[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]methyl]cyclohexanecarboxylate Formula: C18H24N2O3 MolecularWeight: 316.39476

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1CNC(=O)C2CC3=CC=CC=C3C[NH2+]2)C(=O)[O-]

Isomeric SMILES

C1CC(CCC1CNC(=O)[C@@H]2CC3=CC=CC=C3C[NH2+]2)C(=O)[O-]

InChI

InChI=1S/C18H24N2O3/c21-17(16-9-14-3-1-2-4-15(14)11-19-16)20-10-12-5-7-13(8-6-12)18(22)23/h1-4,12-13,16,19H,5-11H2,(H,20,21)(H,22,23)/t12?,13?,16-/m0/s1