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

Systemtic Name: 8-[[4-(diphenylmethyl)piperazin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[4-(diphenylmethyl)-1-piperazin-1-iumyl]methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[(4-benzhydrylpiperazin-1-ium-1-yl)methyl]-7-hexyl-1,3-dimethyl-xanthine Formula: C31H41N6O2+ MolecularWeight: 529.69624

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H40N6O2/c1-4-5-6-13-18-37-26(32-29-28(37)30(38)34(3)31(39)33(29)2)23-35-19-21-36(22-20-35)27(24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,27H,4-6,13,18-23H2,1-3H3/p+1