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

Systemtic Name: 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 2-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-5-nitrobenzonitrile IUPAC Name: 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 2-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-5-nitro-benzonitrile Formula: C18H18ClN4O2+ MolecularWeight: 357.81412

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C18H17ClN4O2/c19-16-3-1-2-14(10-16)13-21-6-8-22(9-7-21)18-5-4-17(23(24)25)11-15(18)12-20/h1-5,10-11H,6-9,13H2/p+1