8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[(3R,5R)-3,5-dimethyl-1-piperidin-1-iumyl]methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione Traditional Name: 8-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hexyl-1,3-dimethyl-xanthine Formula: C21H36N5O2+ MolecularWeight: 390.54284

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CC(CC(C3)C)C

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3C[C@@H](C[C@H](C3)C)C

InChI

InChI=1S/C21H35N5O2/c1-6-7-8-9-10-26-17(14-25-12-15(2)11-16(3)13-25)22-19-18(26)20(27)24(5)21(28)23(19)4/h15-16H,6-14H2,1-5H3/p+1/t15-,16-/m1/s1