[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-methylbenzoate

Systemtic Name: [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-methylbenzoate Openeye Name: [(1S)-2-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-1-methyl-ethyl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [(2S)-1-[(2S,6S)-2,6-dimethyl-1-piperidin-1-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [(1S)-2-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-1-methyl-ethyl] ester Formula: C18H28NO2+ MolecularWeight: 290.42042

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC([NH+]1CC(C)OC(=O)C2=CC=C(C=C2)C)C

Isomeric SMILES

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

InChI

InChI=1S/C18H27NO2/c1-13-8-10-17(11-9-13)18(20)21-16(4)12-19-14(2)6-5-7-15(19)3/h8-11,14-16H,5-7,12H2,1-4H3/p+1/t14-,15-,16-/m0/s1