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

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[(4-piperonylpiperazin-4-ium-1-yl)methyl]benzonitrile Formula: C20H22N3O2+ MolecularWeight: 336.40758

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C20H21N3O2/c21-12-16-1-3-17(4-2-16)13-22-7-9-23(10-8-22)14-18-5-6-19-20(11-18)25-15-24-19/h1-6,11H,7-10,13-15H2/p+1