8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C28H35N6O3+ MolecularWeight: 503.6159

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)CCCC5=CC=CC=C5

InChI

InChI=1S/C28H34N6O3/c1-30-26-25(27(35)31(2)28(30)36)34(15-7-10-21-8-5-4-6-9-21)24(29-26)20-32-16-18-33(19-17-32)22-11-13-23(37-3)14-12-22/h4-6,8-9,11-14H,7,10,15-20H2,1-3H3/p+1