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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CC=C[NH+]1CCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O.[Br-]

Isomeric SMILES

CN1CC=C[NH+]1CCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O.[Br-]

InChI

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