4-[[4-(3,4,5-trimethoxy-2-nitro-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3,4,5-trimethoxy-2-nitro-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3,4,5-trimethoxy-2-nitro-benzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-(3,4,5-trimethoxy-2-nitrophenyl)methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3,4,5-trimethoxy-2-nitro-benzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H25N4O6+ MolecularWeight: 441.4571

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C(=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)[N+](=O)[O-])OC)OC

Isomeric SMILES

COC1=C(C(=C(C(=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)[N+](=O)[O-])OC)OC

InChI

InChI=1S/C22H24N4O6/c1-30-18-12-17(19(26(28)29)21(32-3)20(18)31-2)22(27)25-10-8-24(9-11-25)14-16-6-4-15(13-23)5-7-16/h4-7,12H,8-11,14H2,1-3H3/p+1