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

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperidin-1-ium-1-ylidene]-7-(3-phenylpropyl)-5H-purine-2,6-dione Openeye Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(3-phenylpropyl)-5H-purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperidin-1-iumylidene]-7-(3-phenylpropyl)-5H-purine-2,6-dione IUPAC Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(3-phenylpropyl)-5H-purine-2,6-dione Traditional Name: 8-(4-benzylpiperidin-1-ium-1-ylidene)-3-methyl-7-(3-phenylpropyl)-5H-purine-2,6-quinone Formula: C27H32N5O2+ MolecularWeight: 458.57528

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+]3CCC(CC3)CC4=CC=CC=C4)N(C2C(=O)NC1=O)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=NC(=[N+]3CCC(CC3)CC4=CC=CC=C4)N(C2C(=O)NC1=O)CCCC5=CC=CC=C5

InChI

InChI=1S/C27H31N5O2/c1-30-24-23(25(33)29-27(30)34)32(16-8-13-20-9-4-2-5-10-20)26(28-24)31-17-14-22(15-18-31)19-21-11-6-3-7-12-21/h2-7,9-12,22-23H,8,13-19H2,1H3/p+1