3-nitro-4-[4-(quinolin-8-ylmethyl)piperazin-4-ium-1-yl]benzenecarbonitrile

Systemtic Name: 3-nitro-4-[4-(quinolin-8-ylmethyl)piperazin-4-ium-1-yl]benzenecarbonitrile Openeye Name: 3-nitro-4-[4-(8-quinolylmethyl)piperazin-4-ium-1-yl]benzonitrile CAS Name: 3-nitro-4-[4-(8-quinolinylmethyl)-1-piperazin-4-iumyl]benzonitrile IUPAC Name: 3-nitro-4-[4-(quinolin-8-ylmethyl)piperazin-4-ium-1-yl]benzonitrile Traditional Name: 3-nitro-4-[4-(8-quinolylmethyl)piperazin-4-ium-1-yl]benzonitrile Formula: C21H20N5O2+ MolecularWeight: 374.4158

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC3=C2N=CC=C3)C4=C(C=C(C=C4)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC3=C2N=CC=C3)C4=C(C=C(C=C4)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O2/c22-14-16-6-7-19(20(13-16)26(27)28)25-11-9-24(10-12-25)15-18-4-1-3-17-5-2-8-23-21(17)18/h1-8,13H,9-12,15H2/p+1