1-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]methyl]piperidin-1-ium-4-carboxamide

Systemtic Name: 1-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]methyl]piperidin-1-ium-4-carboxamide Openeye Name: 1-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-purin-8-yl)methyl]piperidin-1-ium-4-carboxamide CAS Name: 1-[(1,3-dimethyl-2,6-dioxo-7-phenethyl-8-purinyl)methyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-[(1,3-dimethyl-2,6-dioxo-7-phenethylpurin-8-yl)methyl]piperidin-1-ium-4-carboxamide Traditional Name: 1-[(2,6-diketo-1,3-dimethyl-7-phenethyl-purin-8-yl)methyl]piperidin-1-ium-4-carboxamide Formula: C22H29N6O3+ MolecularWeight: 425.50406

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC(CC3)C(=O)N)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCC(CC3)C(=O)N)CCC4=CC=CC=C4

InChI

InChI=1S/C22H28N6O3/c1-25-20-18(21(30)26(2)22(25)31)28(13-8-15-6-4-3-5-7-15)17(24-20)14-27-11-9-16(10-12-27)19(23)29/h3-7,16H,8-14H2,1-2H3,(H2,23,29)/p+1