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

Systemtic Name: [(2S,4S,5S)-2,5-dimethyl-1-prop-2-enyl-piperidin-1-ium-4-yl] benzoate Openeye Name: [(2S,4S,5S)-1-allyl-2,5-dimethyl-piperidin-1-ium-4-yl] benzoate CAS Name: benzoic acid [(2S,4S,5S)-2,5-dimethyl-1-prop-2-enyl-4-piperidin-1-iumyl] ester IUPAC Name: [(2S,4S,5S)-2,5-dimethyl-1-prop-2-enylpiperidin-1-ium-4-yl] benzoate Traditional Name: benzoic acid [(2S,4S,5S)-1-allyl-2,5-dimethyl-piperidin-1-ium-4-yl] ester Formula: C17H24NO2+ MolecularWeight: 274.37796

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO2/c1-4-10-18-12-13(2)16(11-14(18)3)20-17(19)15-8-6-5-7-9-15/h4-9,13-14,16H,1,10-12H2,2-3H3/p+1/t13-,14-,16-/m0/s1