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

Systemtic Name: 7-butyl-8-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-butyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[4-(diphenylmethyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-butyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-butyl-1,3-dimethyl-xanthine Formula: C29H37N6O2+ MolecularWeight: 501.64308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H36N6O2/c1-4-5-16-35-24(30-27-26(35)28(36)32(3)29(37)31(27)2)21-33-17-19-34(20-18-33)25(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,25H,4-5,16-21H2,1-3H3/p+1