8-(azepan-1-ium-1-ylidene)-7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-9H-purine-2,6-dione

Systemtic Name: 8-(azepan-1-ium-1-ylidene)-7-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-9H-purine-2,6-dione Openeye Name: 8-(azepan-1-ium-1-ylidene)-7-[2-(4-methoxyphenyl)-2-oxo-ethyl]-1,3-dimethyl-9H-purine-2,6-dione CAS Name: 8-(1-azepan-1-iumylidene)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-9H-purine-2,6-dione IUPAC Name: 8-(azepan-1-ium-1-ylidene)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-9H-purine-2,6-dione Traditional Name: 8-(azepan-1-ium-1-ylidene)-7-[2-keto-2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-9H-purine-2,6-quinone Formula: C22H28N5O4+ MolecularWeight: 426.48882

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=[N+]3CCCCCC3)N2)CC(=O)C4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=[N+]3CCCCCC3)N2)CC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H27N5O4/c1-24-19-18(20(29)25(2)22(24)30)27(21(23-19)26-12-6-4-5-7-13-26)14-17(28)15-8-10-16(31-3)11-9-15/h8-11H,4-7,12-14H2,1-3H3/p+1