2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile

Systemtic Name: 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 2-[4-[(3,4-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]-5-nitrobenzonitrile IUPAC Name: 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 5-nitro-2-(4-veratrylpiperazin-4-ium-1-yl)benzonitrile Formula: C20H23N4O4+ MolecularWeight: 383.42102

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N)OC

InChI

InChI=1S/C20H22N4O4/c1-27-19-6-3-15(11-20(19)28-2)14-22-7-9-23(10-8-22)18-5-4-17(24(25)26)12-16(18)13-21/h3-6,11-12H,7-10,14H2,1-2H3/p+1