(3S)-N-(4-bromophenyl)-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide

Systemtic Name: (3S)-N-(4-bromophenyl)-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide Openeye Name: (3S)-N-(4-bromophenyl)-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide CAS Name: (3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridin-1-iumyl)-3-piperidinecarboxamide IUPAC Name: (3S)-N-(4-bromophenyl)-1-(5-nitropyridin-1-ium-2-yl)piperidine-3-carboxamide Traditional Name: (3S)-N-(4-bromophenyl)-1-(5-nitropyridin-1-ium-2-yl)nipecotamide Formula: C17H18BrN4O3+ MolecularWeight: 406.25382

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=[NH+]C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=C(C=C3)Br

Isomeric SMILES

C1C[C@@H](CN(C1)C2=[NH+]C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=C(C=C3)Br

InChI

InChI=1S/C17H17BrN4O3/c18-13-3-5-14(6-4-13)20-17(23)12-2-1-9-21(11-12)16-8-7-15(10-19-16)22(24)25/h3-8,10,12H,1-2,9,11H2,(H,20,23)/p+1/t12-/m0/s1