[(2S,4S,5S)-4-ethynyl-2,5-dimethyl-piperidin-1-ium-4-yl] benzoate

Systemtic Name: [(2S,4S,5S)-4-ethynyl-2,5-dimethyl-piperidin-1-ium-4-yl] benzoate Openeye Name: [(2S,4S,5S)-4-ethynyl-2,5-dimethyl-piperidin-1-ium-4-yl] benzoate CAS Name: benzoic acid [(2S,4S,5S)-4-ethynyl-2,5-dimethyl-4-piperidin-1-iumyl] ester IUPAC Name: [(2S,4S,5S)-4-ethynyl-2,5-dimethylpiperidin-1-ium-4-yl] benzoate Traditional Name: benzoic acid [(2S,4S,5S)-4-ethynyl-2,5-dimethyl-piperidin-1-ium-4-yl] ester Formula: C16H20NO2+ MolecularWeight: 258.3355

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C[NH2+]1)C)(C#C)OC(=O)C2=CC=CC=C2

Isomeric SMILES

C[C@H]1C[C@]([C@H](C[NH2+]1)C)(C#C)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H19NO2/c1-4-16(10-13(3)17-11-12(16)2)19-15(18)14-8-6-5-7-9-14/h1,5-9,12-13,17H,10-11H2,2-3H3/p+1/t12-,13-,16-/m0/s1