N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-cyano-ethanamide

Systemtic Name: N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-cyano-ethanamide Openeye Name: N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-cyano-acetamide CAS Name: N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]-2-cyanoacetamide IUPAC Name: N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-cyanoacetamide Traditional Name: 2-cyano-N-[4-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]acetamide Formula: C22H23N4O4+ MolecularWeight: 407.44242

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N4O4/c23-8-7-21(27)24-18-4-2-17(3-5-18)22(28)26-11-9-25(10-12-26)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13H,7,9-12,14-15H2,(H,24,27)/p+1