8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C20H24ClN6O2+ MolecularWeight: 415.89656

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)CC=C

InChI

InChI=1S/C20H23ClN6O2/c1-3-7-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-10-8-25(9-11-26)13-14-5-4-6-15(21)12-14/h3-6,12H,1,7-11,13H2,2H3,(H,23,28,29)/p+1