4-[4-(1-adamantyl)piperazin-4-ium-1-yl]-5-nitro-benzene-1,2-dicarbonitrile

Systemtic Name: 4-[4-(1-adamantyl)piperazin-4-ium-1-yl]-5-nitro-benzene-1,2-dicarbonitrile Openeye Name: 4-[4-(1-adamantyl)piperazin-4-ium-1-yl]-5-nitro-phthalonitrile CAS Name: 4-[4-(1-adamantyl)-1-piperazin-4-iumyl]-5-nitrobenzene-1,2-dicarbonitrile IUPAC Name: 4-[4-(1-adamantyl)piperazin-4-ium-1-yl]-5-nitrobenzene-1,2-dicarbonitrile Traditional Name: 4-[4-(1-adamantyl)piperazin-4-ium-1-yl]-5-nitro-phthalonitrile Formula: C22H26N5O2+ MolecularWeight: 392.47414

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C5=C(C=C(C(=C5)C#N)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1C23CC4CC(C2)CC(C4)C3)C5=C(C=C(C(=C5)C#N)C#N)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O2/c23-13-18-8-20(21(27(28)29)9-19(18)14-24)25-1-3-26(4-2-25)22-10-15-5-16(11-22)7-17(6-15)12-22/h8-9,15-17H,1-7,10-12H2/p+1