1,3-dimethyl-7-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 7-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-dimethyl-xanthine Formula: C20H26N5O2+ MolecularWeight: 368.45274

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[NH+]3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O2/c1-22-18-17(19(26)23(2)20(22)27)25(13-21-18)14-24-10-8-16(9-11-24)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12,14H2,1-2H3/p+1