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

Systemtic Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C26H30ClN6O2+ MolecularWeight: 494.0084

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)CCCC5=CC=CC=C5

InChI

InChI=1S/C26H29ClN6O2/c1-30-24-23(25(34)29-26(30)35)33(12-6-9-19-7-3-2-4-8-19)22(28-24)18-31-13-15-32(16-14-31)21-11-5-10-20(27)17-21/h2-5,7-8,10-11,17H,6,9,12-16,18H2,1H3,(H,29,34,35)/p+1