(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxidanylidene-1-benzofuran-6-olate

Systemtic Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxidanylidene-1-benzofuran-6-olate Openeye Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-benzofuran-6-olate CAS Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(4-methyl-1-piperazin-1-iumyl)methyl]-3-oxo-6-benzofuranolate IUPAC Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate Traditional Name: (2Z)-3-keto-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-piperonylidene-coumaran-6-olate Formula: C22H22N2O5 MolecularWeight: 394.42048

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=CC4=CC5=C(C=C4)OCO5)C3=O)[O-]

Isomeric SMILES

CN1CC[NH+](CC1)CC2=C(C=CC3=C2O/C(=C\C4=CC5=C(C=C4)OCO5)/C3=O)[O-]

InChI

InChI=1S/C22H22N2O5/c1-23-6-8-24(9-7-23)12-16-17(25)4-3-15-21(26)20(29-22(15)16)11-14-2-5-18-19(10-14)28-13-27-18/h2-5,10-11,25H,6-9,12-13H2,1H3/b20-11-