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

Systemtic Name: [(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-chloranylbenzoate Openeye Name: [(1S)-2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-1-methyl-ethyl] 4-chlorobenzoate CAS Name: 4-chlorobenzoic acid [(2S)-1-[(2S,6R)-2,6-dimethyl-1-piperidin-1-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid [(1S)-2-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-1-methyl-ethyl] ester Formula: C17H25ClNO2+ MolecularWeight: 310.8389

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24ClNO2/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15/h7-10,12-14H,4-6,11H2,1-3H3/p+1/t12-,13+,14-/m0/s1