N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitro-benzamide

Systemtic Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitro-benzamide Openeye Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitro-benzamide CAS Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methyl-1-piperazine-1,4-diiumyl)ethyl]-3-nitrobenzamide IUPAC Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide Traditional Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitro-benzamide Formula: C21H26N4O5+2 MolecularWeight: 414.45494

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)C(CNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[NH+]1CC[NH+](CC1)[C@H](CNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N4O5/c1-23-7-9-24(10-8-23)18(15-5-6-19-20(12-15)30-14-29-19)13-22-21(26)16-3-2-4-17(11-16)25(27)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,26)/p+2/t18-/m1/s1