8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(4-bromophenyl)methyl]-1-piperazin-4-iumyl]-7-ethyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(4-bromophenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(4-bromobenzyl)piperazin-4-ium-1-yl]-7-ethyl-3-methyl-xanthine Formula: C19H24BrN6O2+ MolecularWeight: 448.33686

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)Br)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C19H23BrN6O2/c1-3-26-15-16(23(2)19(28)22-17(15)27)21-18(26)25-10-8-24(9-11-25)12-13-4-6-14(20)7-5-13/h4-7H,3,8-12H2,1-2H3,(H,22,27,28)/p+1