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

Systemtic Name: 5-azanyl-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]benzenecarbonitrile Openeye Name: 5-amino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]benzonitrile CAS Name: 5-amino-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]benzonitrile IUPAC Name: 5-amino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]benzonitrile Traditional Name: 5-amino-2-(4-piperonylpiperazin-4-ium-1-yl)benzonitrile Formula: C19H21N4O2+ MolecularWeight: 337.39564

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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)C#N

Isomeric SMILES

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

InChI

InChI=1S/C19H20N4O2/c20-11-15-10-16(21)2-3-17(15)23-7-5-22(6-8-23)12-14-1-4-18-19(9-14)25-13-24-18/h1-4,9-10H,5-8,12-13,21H2/p+1