1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]benzo[f]benzimidazol-3-ium-4,9-dione bromide

Systemtic Name: 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]benzo[f]benzimidazol-3-ium-4,9-dione bromide Openeye Name: 1-isobutyl-3-[(4-nitrophenyl)methyl]benzo[f]benzimidazol-3-ium-4,9-dione bromide CAS Name: 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]benzo[f]benzimidazol-3-ium-4,9-dione bromide IUPAC Name: 1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]benzo[f]benzimidazol-3-ium-4,9-dione bromide Traditional Name: 1-isobutyl-3-(4-nitrobenzyl)benzo[f]benzimidazol-3-ium-4,9-quinone bromide Formula: C22H20BrN3O4 MolecularWeight: 470.3159

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=[N+](C2=C1C(=O)C3=CC=CC=C3C2=O)CC4=CC=C(C=C4)[N+](=O)[O-].[Br-]

Isomeric SMILES

CC(C)CN1C=[N+](C2=C1C(=O)C3=CC=CC=C3C2=O)CC4=CC=C(C=C4)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C22H20N3O4.BrH/c1-14(2)11-23-13-24(12-15-7-9-16(10-8-15)25(28)29)20-19(23)21(26)17-5-3-4-6-18(17)22(20)27;/h3-10,13-14H,11-12H2,1-2H3;1H/q+1;/p-1