5-[1-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]-5-octyl-1,3-diazinane-2,4,6-trione

Systemtic Name: 5-[1-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]-5-octyl-1,3-diazinane-2,4,6-trione Openeye Name: 5-[1-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]-5-octyl-hexahydropyrimidine-2,4,6-trione CAS Name: 5-[1-(4-methylsulfonylphenyl)-1-piperazin-1-iumyl]-5-octyl-1,3-diazinane-2,4,6-trione IUPAC Name: 5-[1-(4-methylsulfonylphenyl)piperazin-1-ium-1-yl]-5-octyl-1,3-diazinane-2,4,6-trione Traditional Name: 5-[1-(4-mesylphenyl)piperazin-1-ium-1-yl]-5-octyl-barbituric acid Formula: C23H35N4O5S+ MolecularWeight: 479.6128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1(C(=O)NC(=O)NC1=O)[N+]2(CCNCC2)C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CCCCCCCCC1(C(=O)NC(=O)NC1=O)[N+]2(CCNCC2)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C23H34N4O5S/c1-3-4-5-6-7-8-13-23(20(28)25-22(30)26-21(23)29)27(16-14-24-15-17-27)18-9-11-19(12-10-18)33(2,31)32/h9-12,24H,3-8,13-17H2,1-2H3,(H-,25,26,28,29,30)/p+1