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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzenecarbonitrile Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzonitrile CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-nitrobenzonitrile IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitrobenzonitrile Traditional Name: 5-nitro-2-(4-piperonylpiperazin-4-ium-1-yl)benzonitrile Formula: C19H19N4O4+ MolecularWeight: 367.37856

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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)[N+](=O)[O-])C#N

Isomeric SMILES

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

InChI

InChI=1S/C19H18N4O4/c20-11-15-10-16(23(24)25)2-3-17(15)22-7-5-21(6-8-22)12-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10H,5-8,12-13H2/p+1