(E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxidanylidene-but-2-enoate

Systemtic Name: (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxidanylidene-but-2-enoate Openeye Name: (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxo-but-2-enoate CAS Name: (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-oxo-2-butenoate IUPAC Name: (E)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobut-2-enoate Traditional Name: (E)-4-keto-4-(4-piperonylpiperazin-4-ium-1-yl)but-2-enoate Formula: C16H18N2O5 MolecularWeight: 318.32452

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C=CC(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)/C=C/C(=O)[O-]

InChI

InChI=1S/C16H18N2O5/c19-15(3-4-16(20)21)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2,(H,20,21)/b4-3+