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

Systemtic Name: 8-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(diphenylmethyl)-1-piperazin-1-iumyl]methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-ethyl-1,3-dimethyl-xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H32N6O2/c1-4-33-22(28-25-24(33)26(34)30(3)27(35)29(25)2)19-31-15-17-32(18-16-31)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,23H,4,15-19H2,1-3H3/p+1