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

Systemtic Name: 5-nitro-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]benzenecarbonitrile Openeye Name: 2-[4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 5-nitro-2-[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]benzonitrile IUPAC Name: 5-nitro-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile Traditional Name: 2-[4-(4-isopropylbenzyl)piperazin-4-ium-1-yl]-5-nitro-benzonitrile Formula: C21H25N4O2+ MolecularWeight: 365.4488

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H24N4O2/c1-16(2)18-5-3-17(4-6-18)15-23-9-11-24(12-10-23)21-8-7-20(25(26)27)13-19(21)14-22/h3-8,13,16H,9-12,15H2,1-2H3/p+1