(2S)-2-[4-(3-methyl-5-nitro-imidazol-4-yl)piperazin-1-ium-1-yl]-2-phenyl-1-piperidin-1-yl-ethanone

Systemtic Name: (2S)-2-[4-(3-methyl-5-nitro-imidazol-4-yl)piperazin-1-ium-1-yl]-2-phenyl-1-piperidin-1-yl-ethanone Openeye Name: (2S)-2-[4-(3-methyl-5-nitro-imidazol-4-yl)piperazin-1-ium-1-yl]-2-phenyl-1-(1-piperidyl)ethanone CAS Name: (2S)-2-[4-(3-methyl-5-nitro-4-imidazolyl)-1-piperazin-1-iumyl]-2-phenyl-1-(1-piperidinyl)ethanone IUPAC Name: (2S)-2-[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-ium-1-yl]-2-phenyl-1-piperidin-1-ylethanone Traditional Name: (2S)-2-[4-(3-methyl-5-nitro-imidazol-4-yl)piperazin-1-ium-1-yl]-2-phenyl-1-piperidino-ethanone Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC(=C1N2CC[NH+](CC2)C(C3=CC=CC=C3)C(=O)N4CCCCC4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC(=C1N2CC[NH+](CC2)[C@@H](C3=CC=CC=C3)C(=O)N4CCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O3/c1-23-16-22-19(27(29)30)20(23)25-14-12-24(13-15-25)18(17-8-4-2-5-9-17)21(28)26-10-6-3-7-11-26/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3/p+1/t18-/m0/s1