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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C3C(=CC=C2)OCO3)C(=O)C=CC(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=C3C(=CC=C2)OCO3)C(=O)C=CC(=O)[O-]

InChI

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