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

Systemtic Name: 1,3-dimethyl-8-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-ium-1-yl]methyl]-7H-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[[4-[2-(p-tolyl)ethyl]piperidin-1-ium-1-yl]methyl]-7H-purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[4-[2-(4-methylphenyl)ethyl]-1-piperidin-1-iumyl]methyl]-7H-purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-ium-1-yl]methyl]-7H-purine-2,6-dione Traditional Name: 1,3-dimethyl-8-[[4-[2-(p-tolyl)ethyl]piperidin-1-ium-1-yl]methyl]-7H-purine-2,6-quinone Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CCC2CC[NH+](CC2)CC3=NC4=C(N3)C(=O)N(C(=O)N4C)C

Isomeric SMILES

CC1=CC=C(C=C1)CCC2CC[NH+](CC2)CC3=NC4=C(N3)C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C22H29N5O2/c1-15-4-6-16(7-5-15)8-9-17-10-12-27(13-11-17)14-18-23-19-20(24-18)25(2)22(29)26(3)21(19)28/h4-7,17H,8-14H2,1-3H3,(H,23,24)/p+1