(5E)-1-(2-methylphenyl)-5-[(3-piperidin-1-ium-1-ylpropylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Systemtic Name: (5E)-1-(2-methylphenyl)-5-[(3-piperidin-1-ium-1-ylpropylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione Openeye Name: (5E)-1-(o-tolyl)-5-[(3-piperidin-1-ium-1-ylpropylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione CAS Name: (5E)-1-(2-methylphenyl)-5-[[3-(1-piperidin-1-iumyl)propylamino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name: (5E)-1-(2-methylphenyl)-5-[(3-piperidin-1-ium-1-ylpropylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione Traditional Name: (5E)-1-(o-tolyl)-5-[(3-piperidin-1-ium-1-ylpropylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone Formula: C20H27N4O2S+ MolecularWeight: 387.51898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=O)C(=CNCCC[NH+]3CCCCC3)C(=O)NC2=S

Isomeric SMILES

CC1=CC=CC=C1N2C(=O)/C(=C/NCCC[NH+]3CCCCC3)/C(=O)NC2=S

InChI

InChI=1S/C20H26N4O2S/c1-15-8-3-4-9-17(15)24-19(26)16(18(25)22-20(24)27)14-21-10-7-13-23-11-5-2-6-12-23/h3-4,8-9,14,21H,2,5-7,10-13H2,1H3,(H,22,25,27)/p+1/b16-14+