4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzene-1,2-dicarbonitrile

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzene-1,2-dicarbonitrile Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-phthalonitrile CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-nitrobenzene-1,2-dicarbonitrile IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitrobenzene-1,2-dicarbonitrile Traditional Name: 4-nitro-5-(4-piperonylpiperazin-4-ium-1-yl)phthalonitrile Formula: C20H18N5O4+ MolecularWeight: 392.38802

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C(=C4)C#N)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C(=C4)C#N)C#N)[N+](=O)[O-]

InChI

InChI=1S/C20H17N5O4/c21-10-15-8-17(18(25(26)27)9-16(15)11-22)24-5-3-23(4-6-24)12-14-1-2-19-20(7-14)29-13-28-19/h1-2,7-9H,3-6,12-13H2/p+1