8-(azepan-1-ium-1-ylidene)-1-methyl-3-phenyl-purine-2,6-dione

Systemtic Name: 8-(azepan-1-ium-1-ylidene)-1-methyl-3-phenyl-purine-2,6-dione Openeye Name: 8-(azepan-1-ium-1-ylidene)-1-methyl-3-phenyl-purine-2,6-dione CAS Name: 8-(1-azepan-1-iumylidene)-1-methyl-3-phenylpurine-2,6-dione IUPAC Name: 8-(azepan-1-ium-1-ylidene)-1-methyl-3-phenylpurine-2,6-dione Traditional Name: 8-(azepan-1-ium-1-ylidene)-1-methyl-3-phenyl-xanthine Formula: C18H20N5O2+ MolecularWeight: 338.3837

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=NC(=[N+]3CCCCCC3)N=C2N(C1=O)C4=CC=CC=C4

Isomeric SMILES

CN1C(=O)C2=NC(=[N+]3CCCCCC3)N=C2N(C1=O)C4=CC=CC=C4

InChI

InChI=1S/C18H20N5O2/c1-21-16(24)14-15(23(18(21)25)13-9-5-4-6-10-13)20-17(19-14)22-11-7-2-3-8-12-22/h4-6,9-10H,2-3,7-8,11-12H2,1H3/q+1