3-nitro-4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylamino]benzenecarbonitrile

Systemtic Name: 3-nitro-4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylamino]benzenecarbonitrile Openeye Name: 3-nitro-4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylamino]benzonitrile CAS Name: 3-nitro-4-[3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propylamino]benzonitrile IUPAC Name: 3-nitro-4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylamino]benzonitrile Traditional Name: 3-nitro-4-[3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propylamino]benzonitrile Formula: C18H22N7O2+ MolecularWeight: 368.41298

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCCNC2=C(C=C(C=C2)C#N)[N+](=O)[O-])C3=NC=CC=N3

Isomeric SMILES

C1CN(CC[NH+]1CCCNC2=C(C=C(C=C2)C#N)[N+](=O)[O-])C3=NC=CC=N3

InChI

InChI=1S/C18H21N7O2/c19-14-15-3-4-16(17(13-15)25(26)27)20-7-2-8-23-9-11-24(12-10-23)18-21-5-1-6-22-18/h1,3-6,13,20H,2,7-12H2/p+1