1-(phenylmethyl)-5-[1-(2-piperidin-1-ium-1-ylethylamino)propylidene]-1,3-diazinane-2,4,6-trione

Systemtic Name: 1-(phenylmethyl)-5-[1-(2-piperidin-1-ium-1-ylethylamino)propylidene]-1,3-diazinane-2,4,6-trione Openeye Name: 1-benzyl-5-[1-(2-piperidin-1-ium-1-ylethylamino)propylidene]hexahydropyrimidine-2,4,6-trione CAS Name: 1-(phenylmethyl)-5-[1-[2-(1-piperidin-1-iumyl)ethylamino]propylidene]-1,3-diazinane-2,4,6-trione IUPAC Name: 1-benzyl-5-[1-(2-piperidin-1-ium-1-ylethylamino)propylidene]-1,3-diazinane-2,4,6-trione Traditional Name: 1-benzyl-5-[1-(2-piperidin-1-ium-1-ylethylamino)propylidene]barbituric acid Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=C1C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)NCC[NH+]3CCCCC3

Isomeric SMILES

CCC(=C1C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)NCC[NH+]3CCCCC3

InChI

InChI=1S/C21H28N4O3/c1-2-17(22-11-14-24-12-7-4-8-13-24)18-19(26)23-21(28)25(20(18)27)15-16-9-5-3-6-10-16/h3,5-6,9-10,22H,2,4,7-8,11-15H2,1H3,(H,23,26,28)/p+1