8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7H-purine-2,6-dione CAS Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(4-piperonylpiperazin-4-ium-1-yl)-7H-purine-2,6-quinone Formula: C19H23N6O4+ MolecularWeight: 399.42372

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C19H22N6O4/c1-22-16-15(17(26)23(2)19(22)27)20-18(21-16)25-7-5-24(6-8-25)10-12-3-4-13-14(9-12)29-11-28-13/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,21)/p+1