N-[(1S)-1-(2-bromophenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide

Systemtic Name: N-[(1S)-1-(2-bromophenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Openeye Name: N-[(1S)-1-(2-bromophenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide CAS Name: N-[(1S)-1-(2-bromophenyl)ethyl]-4-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzamide IUPAC Name: N-[(1S)-1-(2-bromophenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide Traditional Name: N-[(1S)-1-(2-bromophenyl)ethyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Formula: C20H24BrN4O3+ MolecularWeight: 448.33356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1Br)NC(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C1=CC=CC=C1Br)NC(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C20H23BrN4O3/c1-14(16-5-3-4-6-17(16)21)22-20(26)15-7-8-18(19(13-15)25(27)28)24-11-9-23(2)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1