(1S,2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbonylcyclohexane-1-carboxylate

Systemtic Name: (1S,2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbonylcyclohexane-1-carboxylate Openeye Name: (1S,2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]cyclohexanecarboxylate CAS Name: (1S,2S)-2-[[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-1-cyclohexanecarboxylate IUPAC Name: (1S,2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate Traditional Name: (1S,2S)-2-[4-(3-chlorobenzyl)piperazin-4-ium-1-carbonyl]cyclohexanecarboxylate Formula: C19H25ClN2O3 MolecularWeight: 364.8664

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)Cl)C(=O)[O-]

Isomeric SMILES

C1CC[C@@H]([C@H](C1)C(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)Cl)C(=O)[O-]

InChI

InChI=1S/C19H25ClN2O3/c20-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)19(24)25/h3-5,12,16-17H,1-2,6-11,13H2,(H,24,25)/t16-,17-/m0/s1