4-[[3-methyl-4-(2-methylpropoxy)phenyl]-oxidanyl-methylidene]-1-(pyridin-1-ium-3-ylmethyl)-5-pyridin-4-yl-pyrrolidine-2,3-dione

Systemtic Name: 4-[[3-methyl-4-(2-methylpropoxy)phenyl]-oxidanyl-methylidene]-1-(pyridin-1-ium-3-ylmethyl)-5-pyridin-4-yl-pyrrolidine-2,3-dione Openeye Name: 4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)methylene]-1-(pyridin-1-ium-3-ylmethyl)-5-(4-pyridyl)pyrrolidine-2,3-dione CAS Name: 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-pyridin-1-iumylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione IUPAC Name: 4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-1-ium-3-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione Traditional Name: 4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)methylene]-1-(pyridin-1-ium-3-ylmethyl)-5-(4-pyridyl)pyrrolidine-2,3-quinone Formula: C27H28N3O4+ MolecularWeight: 458.52892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CC3=C[NH+]=CC=C3)C4=CC=NC=C4)O)OCC(C)C

Isomeric SMILES

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CC3=C[NH+]=CC=C3)C4=CC=NC=C4)O)OCC(C)C

InChI

InChI=1S/C27H27N3O4/c1-17(2)16-34-22-7-6-21(13-18(22)3)25(31)23-24(20-8-11-28-12-9-20)30(27(33)26(23)32)15-19-5-4-10-29-14-19/h4-14,17,24,31H,15-16H2,1-3H3/p+1