5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzenecarbonitrile

Systemtic Name: 5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzenecarbonitrile Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-benzonitrile CAS Name: 5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzonitrile IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitrobenzonitrile Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-benzonitrile Formula: C18H19N4O2+ MolecularWeight: 323.36906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N4O2/c19-13-16-12-17(22(23)24)6-7-18(16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,12H,8-11,14H2/p+1