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

Systemtic Name: 8-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione Openeye Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-propyl-purine-2,6-dione CAS Name: 8-[[4-(diphenylmethyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione IUPAC Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-propylpurine-2,6-dione Traditional Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-propyl-xanthine Formula: C28H35N6O2+ MolecularWeight: 487.6165

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H34N6O2/c1-4-15-34-23(29-26-25(34)27(35)31(3)28(36)30(26)2)20-32-16-18-33(19-17-32)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,24H,4,15-20H2,1-3H3/p+1