1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-4-oxidanyl-anthracene-9,10-dione bromide

Systemtic Name: 1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-4-oxidanyl-anthracene-9,10-dione bromide Openeye Name: 1-hydroxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]anthracene-9,10-dione bromide CAS Name: 1-hydroxy-4-[2-(3-methyl-1-imidazol-3-iumyl)ethylamino]anthracene-9,10-dione bromide IUPAC Name: 1-hydroxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]anthracene-9,10-dione bromide Traditional Name: 1-hydroxy-4-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-9,10-anthraquinone bromide Formula: C20H18BrN3O3 MolecularWeight: 428.27922

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C=C1)CCNC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O.[Br-]

Isomeric SMILES

C[N+]1=CN(C=C1)CCNC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O.[Br-]

InChI

InChI=1S/C20H17N3O3.BrH/c1-22-10-11-23(12-22)9-8-21-15-6-7-16(24)18-17(15)19(25)13-4-2-3-5-14(13)20(18)26;/h2-7,10-12H,8-9H2,1H3,(H-,21,24,25,26);1H