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

Systemtic Name: 5-octyl-5-[1-(1-oxidanidylpyridin-1-ium-4-yl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione Openeye Name: 5-octyl-5-[1-(1-oxidopyridin-1-ium-4-yl)piperazin-2-yl]hexahydropyrimidine-2,4,6-trione CAS Name: 5-octyl-5-[1-(1-oxido-4-pyridin-1-iumyl)-2-piperazinyl]-1,3-diazinane-2,4,6-trione IUPAC Name: 5-octyl-5-[1-(1-oxidopyridin-1-ium-4-yl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione Traditional Name: 5-octyl-5-[1-(1-oxidopyridin-1-ium-4-yl)piperazin-2-yl]barbituric acid Formula: C21H31N5O4 MolecularWeight: 417.50194

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1(C(=O)NC(=O)NC1=O)C2CNCCN2C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CCCCCCCCC1(C(=O)NC(=O)NC1=O)C2CNCCN2C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C21H31N5O4/c1-2-3-4-5-6-7-10-21(18(27)23-20(29)24-19(21)28)17-15-22-11-14-26(17)16-8-12-25(30)13-9-16/h8-9,12-13,17,22H,2-7,10-11,14-15H2,1H3,(H2,23,24,27,28,29)