[(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-3-phenoxy-propan-2-yl] 4-nitrobenzoate

Systemtic Name: [(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-3-phenoxy-propan-2-yl] 4-nitrobenzoate Openeye Name: [(1S)-1-[[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-2-phenoxy-ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(2S)-1-[(2R,6R)-2,6-dimethyl-1-piperidin-1-iumyl]-3-phenoxypropan-2-yl] ester IUPAC Name: [(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-3-phenoxypropan-2-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1S)-1-[[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-2-phenoxy-ethyl] ester Formula: C23H29N2O5+ MolecularWeight: 413.48676

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC([NH+]1CC(COC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

C[C@@H]1CCC[C@H]([NH+]1C[C@@H](COC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C23H28N2O5/c1-17-7-6-8-18(2)24(17)15-22(16-29-21-9-4-3-5-10-21)30-23(26)19-11-13-20(14-12-19)25(27)28/h3-5,9-14,17-18,22H,6-8,15-16H2,1-2H3/p+1/t17-,18-,22+/m1/s1