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

Systemtic Name: [(2S,4S,5S)-2,5-dimethyl-1-propan-2-yl-piperidin-1-ium-4-yl] benzoate Openeye Name: [(2S,4S,5S)-1-isopropyl-2,5-dimethyl-piperidin-1-ium-4-yl] benzoate CAS Name: benzoic acid [(2S,4S,5S)-2,5-dimethyl-1-propan-2-yl-4-piperidin-1-iumyl] ester IUPAC Name: [(2S,4S,5S)-2,5-dimethyl-1-propan-2-ylpiperidin-1-ium-4-yl] benzoate Traditional Name: benzoic acid [(2S,4S,5S)-1-isopropyl-2,5-dimethyl-piperidin-1-ium-4-yl] ester Formula: C17H26NO2+ MolecularWeight: 276.39384

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

InChI

InChI=1S/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3/p+1/t13-,14-,16-/m0/s1