(4-nitrophenyl)-[4-[(2S)-2-oxidanyl-3-phenoxy-propyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (4-nitrophenyl)-[4-[(2S)-2-oxidanyl-3-phenoxy-propyl]piperazin-4-ium-1-yl]methanone Openeye Name: [4-[(2S)-2-hydroxy-3-phenoxy-propyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone CAS Name: [4-[(2S)-2-hydroxy-3-phenoxypropyl]-1-piperazin-4-iumyl]-(4-nitrophenyl)methanone IUPAC Name: [4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone Traditional Name: [4-[(2S)-2-hydroxy-3-phenoxy-propyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone Formula: C20H24N3O5+ MolecularWeight: 386.42166

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(COC2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1C[C@@H](COC2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5/c24-18(15-28-19-4-2-1-3-5-19)14-21-10-12-22(13-11-21)20(25)16-6-8-17(9-7-16)23(26)27/h1-9,18,24H,10-15H2/p+1/t18-/m0/s1