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

Systemtic Name: 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-(4-piperonylpiperazin-1-ium-1-yl)propyl]xanthine Formula: C22H29N6O4+ MolecularWeight: 441.50346

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H28N6O4/c1-24-14-23-20-19(24)21(29)28(22(30)25(20)2)7-3-6-26-8-10-27(11-9-26)13-16-4-5-17-18(12-16)32-15-31-17/h4-5,12,14H,3,6-11,13,15H2,1-2H3/p+1