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

Systemtic Name: [(2S,4S,5S)-4-ethynyl-1,2,5-trimethyl-piperidin-1-ium-4-yl] benzoate Openeye Name: [(2S,4S,5S)-4-ethynyl-1,2,5-trimethyl-piperidin-1-ium-4-yl] benzoate CAS Name: benzoic acid [(2S,4S,5S)-4-ethynyl-1,2,5-trimethyl-4-piperidin-1-iumyl] ester IUPAC Name: [(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-1-ium-4-yl] benzoate Traditional Name: benzoic acid [(2S,4S,5S)-4-ethynyl-1,2,5-trimethyl-piperidin-1-ium-4-yl] ester Formula: C17H22NO2+ MolecularWeight: 272.36208

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h1,6-10,13-14H,11-12H2,2-4H3/p+1/t13-,14-,17-/m0/s1