8-[N-(2-chloroethyl)-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-dione

Systemtic Name: 8-[N-(2-chloroethyl)-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-dione Openeye Name: 8-[N-(2-chloroethyl)-C-(p-tolyl)carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-dione CAS Name: 8-[2-chloroethylimino-(4-methylphenyl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione IUPAC Name: 8-[N-(2-chloroethyl)-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethylpurin-3-ium-2,6-dione Traditional Name: 8-[N-(2-chloroethyl)-C-(p-tolyl)carbonimidoyl]-1,3-dimethyl-purin-3-ium-2,6-quinone Formula: C17H17ClN5O2+ MolecularWeight: 358.80218

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=NCCCl)C2=NC3=[N+](C(=O)N(C(=O)C3=N2)C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=NCCCl)C2=NC3=[N+](C(=O)N(C(=O)C3=N2)C)C

InChI

InChI=1S/C17H17ClN5O2/c1-10-4-6-11(7-5-10)12(19-9-8-18)14-20-13-15(21-14)22(2)17(25)23(3)16(13)24/h4-7H,8-9H2,1-3H3/q+1