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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC(=C2)C#N)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC(=C2)C#N)CC3=CC4=C(C=C3)OCO4

InChI

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