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

Systemtic Name: 5-[1-(5-nitropyridin-2-yl)piperazin-1-ium-1-yl]-5-octyl-1,3-diazinane-2,4,6-trione Openeye Name: 5-[1-(5-nitro-2-pyridyl)piperazin-1-ium-1-yl]-5-octyl-hexahydropyrimidine-2,4,6-trione CAS Name: 5-[1-(5-nitro-2-pyridinyl)-1-piperazin-1-iumyl]-5-octyl-1,3-diazinane-2,4,6-trione IUPAC Name: 5-[1-(5-nitropyridin-2-yl)piperazin-1-ium-1-yl]-5-octyl-1,3-diazinane-2,4,6-trione Traditional Name: 5-[1-(5-nitro-2-pyridyl)piperazin-1-ium-1-yl]-5-octyl-barbituric acid Formula: C21H31N6O5+ MolecularWeight: 447.50804

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N6O5/c1-2-3-4-5-6-7-10-21(18(28)24-20(30)25-19(21)29)27(13-11-22-12-14-27)17-9-8-16(15-23-17)26(31)32/h8-9,15,22H,2-7,10-14H2,1H3,(H-,24,25,28,29,30)/p+1