3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-5H-purine-2,6-dione

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-5H-purine-2,6-dione Openeye Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(m-tolylmethyl)-5H-purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(phenylmethyl)-1-piperidin-1-iumylidene]-5H-purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-[(3-methylphenyl)methyl]-5H-purine-2,6-dione Traditional Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(3-methylbenzyl)-5H-purine-2,6-quinone Formula: C26H30N5O2+ MolecularWeight: 444.5487

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCC(CC4)CC5=CC=CC=C5)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3C(=O)NC(=O)N(C3=NC2=[N+]4CCC(CC4)CC5=CC=CC=C5)C

InChI

InChI=1S/C26H29N5O2/c1-18-7-6-10-21(15-18)17-31-22-23(29(2)26(33)28-24(22)32)27-25(31)30-13-11-20(12-14-30)16-19-8-4-3-5-9-19/h3-10,15,20,22H,11-14,16-17H2,1-2H3/p+1