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

Systemtic Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-nitro-benzamide Openeye Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-nitro-benzamide CAS Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-(4-methyl-1-piperazine-1,4-diiumyl)ethyl]-2-nitrobenzamide IUPAC Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-nitrobenzamide Traditional Name: N-[(2S)-2-(4-dimethylaminophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2-nitro-benzamide Formula: C22H31N5O3+2 MolecularWeight: 413.51324

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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=CC=C(C=C3)N(C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O3/c1-24(2)18-10-8-17(9-11-18)21(26-14-12-25(3)13-15-26)16-23-22(28)19-6-4-5-7-20(19)27(29)30/h4-11,21H,12-16H2,1-3H3,(H,23,28)/p+2/t21-/m1/s1