1-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione; methyl sulfate

Systemtic Name: 1-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione; methyl sulfate Openeye Name: 1-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione; methyl sulfate CAS Name: 1-[3-(3-methyl-1-imidazol-3-iumyl)propylamino]anthracene-9,10-dione; methyl sulfate IUPAC Name: 1-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione; methyl sulfate Traditional Name: 1-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-9,10-anthraquinone; methyl sulfate Formula: C22H23N3O6S MolecularWeight: 457.49952

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C=C1)CCCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CN(C=C1)CCCNC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O.COS(=O)(=O)[O-]

InChI

InChI=1S/C21H19N3O2.CH4O4S/c1-23-12-13-24(14-23)11-5-10-22-18-9-4-8-17-19(18)21(26)16-7-3-2-6-15(16)20(17)25;1-5-6(2,3)4/h2-4,6-9,12-14H,5,10-11H2,1H3;1H3,(H,2,3,4)