(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-cyano-N-phenyl-prop-2-enamide

Systemtic Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-cyano-N-phenyl-prop-2-enamide Openeye Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-cyano-N-phenyl-prop-2-enamide CAS Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-cyano-N-phenyl-2-propenamide IUPAC Name: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-cyano-N-phenylprop-2-enamide Traditional Name: (E)-2-cyano-N-phenyl-3-(4-piperonylpiperazin-4-ium-1-yl)acrylamide Formula: C22H23N4O3+ MolecularWeight: 391.44302

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C=C(C#N)C(=O)NC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)/C=C(\C#N)/C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O3/c23-13-18(22(27)24-19-4-2-1-3-5-19)15-26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)29-16-28-20/h1-7,12,15H,8-11,14,16H2,(H,24,27)/p+1/b18-15+