(E)-(4-butoxy-2-methyl-phenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-bis(oxidanylidene)-2-pyridin-3-yl-pyrrolidin-3-ylidene]methanolate

Systemtic Name: (E)-(4-butoxy-2-methyl-phenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-bis(oxidanylidene)-2-pyridin-3-yl-pyrrolidin-3-ylidene]methanolate Openeye Name: (E)-(4-butoxy-2-methyl-phenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]methanolate CAS Name: (E)-(4-butoxy-2-methylphenyl)-[1-[3-(4-morpholin-4-iumyl)propyl]-4,5-dioxo-2-(3-pyridinyl)-3-pyrrolidinylidene]methanolate IUPAC Name: (E)-(4-butoxy-2-methylphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate Traditional Name: (E)-(4-butoxy-2-methyl-phenyl)-[4,5-diketo-1-(3-morpholin-4-ium-4-ylpropyl)-2-(3-pyridyl)pyrrolidin-3-ylidene]methanolate Formula: C28H35N3O5 MolecularWeight: 493.5946

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC(=C(C=C1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)C4=CN=CC=C4)[O-])C

Isomeric SMILES

CCCCOC1=CC(=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)C4=CN=CC=C4)/[O-])C

InChI

InChI=1S/C28H35N3O5/c1-3-4-15-36-22-8-9-23(20(2)18-22)26(32)24-25(21-7-5-10-29-19-21)31(28(34)27(24)33)12-6-11-30-13-16-35-17-14-30/h5,7-10,18-19,25,32H,3-4,6,11-17H2,1-2H3/b26-24+