8-(azepan-1-ium-1-ylidene)-7-[(4-chlorophenyl)methyl]-3-methyl-9H-purine-2,6-dione

Systemtic Name: 8-(azepan-1-ium-1-ylidene)-7-[(4-chlorophenyl)methyl]-3-methyl-9H-purine-2,6-dione Openeye Name: 8-(azepan-1-ium-1-ylidene)-7-[(4-chlorophenyl)methyl]-3-methyl-9H-purine-2,6-dione CAS Name: 8-(1-azepan-1-iumylidene)-7-[(4-chlorophenyl)methyl]-3-methyl-9H-purine-2,6-dione IUPAC Name: 8-(azepan-1-ium-1-ylidene)-7-[(4-chlorophenyl)methyl]-3-methyl-9H-purine-2,6-dione Traditional Name: 8-(azepan-1-ium-1-ylidene)-7-(4-chlorobenzyl)-3-methyl-9H-purine-2,6-quinone Formula: C19H23ClN5O2+ MolecularWeight: 388.87122

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCCCCC3)N2)CC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCCCCC3)N2)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H22ClN5O2/c1-23-16-15(17(26)22-19(23)27)25(12-13-6-8-14(20)9-7-13)18(21-16)24-10-4-2-3-5-11-24/h6-9H,2-5,10-12H2,1H3,(H,22,26,27)/p+1