1-(4-iodophenyl)-5-[(2-piperazin-4-ium-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione

Systemtic Name: 1-(4-iodophenyl)-5-[(2-piperazin-4-ium-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione Openeye Name: 1-(4-iodophenyl)-5-[(2-piperazin-4-ium-1-ylethylamino)methylene]hexahydropyrimidine-2,4,6-trione CAS Name: 1-(4-iodophenyl)-5-[[2-(1-piperazin-4-iumyl)ethylamino]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name: 1-(4-iodophenyl)-5-[(2-piperazin-4-ium-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione Traditional Name: 1-(4-iodophenyl)-5-[(2-piperazin-4-ium-1-ylethylamino)methylene]barbituric acid Formula: C17H21IN5O3+ MolecularWeight: 470.28481

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)CCNC=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)I

Isomeric SMILES

C1CN(CC[NH2+]1)CCNC=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)I

InChI

InChI=1S/C17H20IN5O3/c18-12-1-3-13(4-2-12)23-16(25)14(15(24)21-17(23)26)11-20-7-10-22-8-5-19-6-9-22/h1-4,11,19-20H,5-10H2,(H,21,24,26)/p+1