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

Systemtic Name: 2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 5-nitro-2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]benzonitrile CAS Name: 2-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-5-nitrobenzonitrile IUPAC Name: 2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-5-nitro-benzonitrile Formula: C19H21N4O2+ MolecularWeight: 337.39564

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C19H20N4O2/c1-15-4-2-3-5-16(15)14-21-8-10-22(11-9-21)19-7-6-18(23(24)25)12-17(19)13-20/h2-7,12H,8-11,14H2,1H3/p+1