(E)-[2-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-bis(oxidanylidene)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

Systemtic Name: (E)-[2-(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-bis(oxidanylidene)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate Openeye Name: (E)-[2-(3-bromo-4-hydroxy-5-methoxy-phenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydrobenzofuran-5-yl)methanolate CAS Name: (E)-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxo-3-pyrrolidinylidene]-(2-methyl-2,3-dihydrobenzofuran-5-yl)methanolate IUPAC Name: (E)-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate Traditional Name: (E)-[2-(3-bromo-4-hydroxy-5-methoxy-phenyl)-1-[3-(dimethylammonio)propyl]-4,5-diketo-pyrrolidin-3-ylidene]-(2-methylcoumaran-5-yl)methanolate Formula: C26H29BrN2O6 MolecularWeight: 545.42226

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2=C(O1)C=CC(=C2)C(=C3C(N(C(=O)C3=O)CCC[NH+](C)C)C4=CC(=C(C(=C4)Br)O)OC)[O-]

Isomeric SMILES

CC1CC2=C(O1)C=CC(=C2)/C(=C\3/C(N(C(=O)C3=O)CCC[NH+](C)C)C4=CC(=C(C(=C4)Br)O)OC)/[O-]

InChI

InChI=1S/C26H29BrN2O6/c1-14-10-16-11-15(6-7-19(16)35-14)23(30)21-22(17-12-18(27)24(31)20(13-17)34-4)29(26(33)25(21)32)9-5-8-28(2)3/h6-7,11-14,22,30-31H,5,8-10H2,1-4H3/b23-21+