(1S,2S)-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylcyclohexane-1-carboxylate

Systemtic Name: (1S,2S)-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylcyclohexane-1-carboxylate Openeye Name: (1S,2S)-2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)cyclohexanecarboxylate CAS Name: (1S,2S)-2-[oxo-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-1-cyclohexanecarboxylate IUPAC Name: (1S,2S)-2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxylate Traditional Name: (1S,2S)-2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)cyclohexanecarboxylate Formula: C17H23N3O3 MolecularWeight: 317.38282

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)[O-]

Isomeric SMILES

C1CC[C@@H]([C@H](C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)[O-]

InChI

InChI=1S/C17H23N3O3/c21-16(13-5-1-2-6-14(13)17(22)23)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,22,23)/t13-,14-/m0/s1