[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] 5-(4-ethanoylphenyl)furan-2-carboxylate

Systemtic Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] 5-(4-ethanoylphenyl)furan-2-carboxylate Openeye Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl] 5-(4-acetylphenyl)furan-2-carboxylate CAS Name: 5-(4-acetylphenyl)-2-furancarboxylic acid [2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate Traditional Name: 5-(4-acetylphenyl)furan-2-carboxylic acid [2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl] ester Formula: C27H27N2O7+ MolecularWeight: 491.51248

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)OCC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)OCC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H26N2O7/c1-18(30)20-3-5-21(6-4-20)22-8-9-24(36-22)27(32)33-16-26(31)29-12-10-28(11-13-29)15-19-2-7-23-25(14-19)35-17-34-23/h2-9,14H,10-13,15-17H2,1H3/p+1