(1R,2S)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylcyclohexane-1-carboxylate

Systemtic Name: (1R,2S)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylcyclohexane-1-carboxylate Openeye Name: (1R,2S)-2-(4-benzylpiperazin-4-ium-1-carbonyl)cyclohexanecarboxylate CAS Name: (1R,2S)-2-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-1-cyclohexanecarboxylate IUPAC Name: (1R,2S)-2-(4-benzylpiperazin-4-ium-1-carbonyl)cyclohexane-1-carboxylate Traditional Name: (1R,2S)-2-(4-benzylpiperazin-4-ium-1-carbonyl)cyclohexanecarboxylate Formula: C19H26N2O3 MolecularWeight: 330.42134

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N2O3/c22-18(16-8-4-5-9-17(16)19(23)24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)/t16-,17+/m0/s1