3-nitro-N-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]benzamide

Systemtic Name: 3-nitro-N-[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]benzamide Openeye Name: N-[(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl]-3-nitro-benzamide CAS Name: 3-nitro-N-[(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl]benzamide IUPAC Name: N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide Traditional Name: N-[(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl]-3-nitro-benzamide Formula: C21H25N4O4+ MolecularWeight: 397.4476

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O4/c1-16(22-20(26)18-8-5-9-19(14-18)25(28)29)21(27)24-12-10-23(11-13-24)15-17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3,(H,22,26)/p+1/t16-/m0/s1