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

Systemtic Name: 7-hexyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione Openeye Name: 7-hexyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-purine-2,6-dione CAS Name: 7-hexyl-8-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-3-methylpurine-2,6-dione IUPAC Name: 7-hexyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methylpurine-2,6-dione Traditional Name: 7-hexyl-8-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-xanthine Formula: C24H35N6O3+ MolecularWeight: 455.5731

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H34N6O3/c1-4-5-6-7-12-30-20(25-22-21(30)23(31)26-24(32)27(22)2)17-28-13-15-29(16-14-28)18-8-10-19(33-3)11-9-18/h8-11H,4-7,12-17H2,1-3H3,(H,26,31,32)/p+1