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

Systemtic Name: 5-[1-(4-nitrophenyl)piperazin-1-ium-1-yl]-5-(4-propoxybutyl)-1,3-diazinane-2,4,6-trione Openeye Name: 5-[1-(4-nitrophenyl)piperazin-1-ium-1-yl]-5-(4-propoxybutyl)hexahydropyrimidine-2,4,6-trione CAS Name: 5-[1-(4-nitrophenyl)-1-piperazin-1-iumyl]-5-(4-propoxybutyl)-1,3-diazinane-2,4,6-trione IUPAC Name: 5-[1-(4-nitrophenyl)piperazin-1-ium-1-yl]-5-(4-propoxybutyl)-1,3-diazinane-2,4,6-trione Traditional Name: 5-[1-(4-nitrophenyl)piperazin-1-ium-1-yl]-5-(4-propoxybutyl)barbituric acid Formula: C21H30N5O6+ MolecularWeight: 448.4928

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Descriptors Computed from Structure

Canonical SMILES:

CCCOCCCCC1(C(=O)NC(=O)NC1=O)[N+]2(CCNCC2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCCOCCCCC1(C(=O)NC(=O)NC1=O)[N+]2(CCNCC2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N5O6/c1-2-14-32-15-4-3-9-21(18(27)23-20(29)24-19(21)28)26(12-10-22-11-13-26)17-7-5-16(6-8-17)25(30)31/h5-8,22H,2-4,9-15H2,1H3,(H-,23,24,27,28,29)/p+1