2-[2-(2-methyl-1,3-dihydropyrazol-1-ium-1-yl)ethylamino]anthracene-9,10-dione bromide

Systemtic Name: 2-[2-(2-methyl-1,3-dihydropyrazol-1-ium-1-yl)ethylamino]anthracene-9,10-dione bromide Openeye Name: 2-[2-(2-methyl-1,3-dihydropyrazol-1-ium-1-yl)ethylamino]anthracene-9,10-dione bromide CAS Name: 2-[2-(2-methyl-1,3-dihydropyrazol-1-ium-1-yl)ethylamino]anthracene-9,10-dione bromide IUPAC Name: 2-[2-(2-methyl-1,3-dihydropyrazol-1-ium-1-yl)ethylamino]anthracene-9,10-dione bromide Traditional Name: 2-[2-(2-methyl-3-pyrazolin-1-ium-1-yl)ethylamino]-9,10-anthraquinone bromide Formula: C20H20BrN3O2 MolecularWeight: 414.2957

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC=C[NH+]1CCNC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O.[Br-]

Isomeric SMILES

CN1CC=C[NH+]1CCNC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O.[Br-]

InChI

InChI=1S/C20H19N3O2.BrH/c1-22-10-4-11-23(22)12-9-21-14-7-8-17-18(13-14)20(25)16-6-3-2-5-15(16)19(17)24;/h2-8,11,13,21H,9-10,12H2,1H3;1H