[2-methyl-4-[(2S,4R,5S)-1,2,5-trimethyl-4-oxidanyl-piperidin-1-ium-4-yl]but-3-yn-2-yl] benzoate

Systemtic Name: [2-methyl-4-[(2S,4R,5S)-1,2,5-trimethyl-4-oxidanyl-piperidin-1-ium-4-yl]but-3-yn-2-yl] benzoate Openeye Name: [3-[(2S,4R,5S)-4-hydroxy-1,2,5-trimethyl-piperidin-1-ium-4-yl]-1,1-dimethyl-prop-2-ynyl] benzoate CAS Name: benzoic acid [4-[(2S,4R,5S)-4-hydroxy-1,2,5-trimethyl-4-piperidin-1-iumyl]-2-methylbut-3-yn-2-yl] ester IUPAC Name: [4-[(2S,4R,5S)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate Traditional Name: benzoic acid [3-[(2S,4R,5S)-4-hydroxy-1,2,5-trimethyl-piperidin-1-ium-4-yl]-1,1-dimethyl-prop-2-ynyl] ester Formula: C20H28NO3+ MolecularWeight: 330.44122

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/p+1/t15-,16-,20+/m0/s1