2-hexyl-4-methyl-6-(3-methylphenyl)-7,8-dihydro-5H-purino[7,8-a]imidazol-9-ium-1,3-dione

Systemtic Name: 2-hexyl-4-methyl-6-(3-methylphenyl)-7,8-dihydro-5H-purino[7,8-a]imidazol-9-ium-1,3-dione Openeye Name: 2-hexyl-4-methyl-6-(m-tolyl)-7,8-dihydro-5H-purino[7,8-a]imidazol-9-ium-1,3-dione CAS Name: 2-hexyl-4-methyl-6-(3-methylphenyl)-7,8-dihydro-5H-purino[7,8-a]imidazol-9-ium-1,3-dione IUPAC Name: 2-hexyl-4-methyl-6-(3-methylphenyl)-7,8-dihydro-5H-purino[7,8-a]imidazol-9-ium-1,3-dione Traditional Name: 2-hexyl-4-methyl-6-(m-tolyl)-7,8-dihydro-5H-purin[7,8-a]imidazol-9-ium-1,3-quinone Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=C(NC3=[N+]2CCN3C4=CC=CC(=C4)C)N(C1=O)C

Isomeric SMILES

CCCCCCN1C(=O)C2=C(NC3=[N+]2CCN3C4=CC=CC(=C4)C)N(C1=O)C

InChI

InChI=1S/C21H27N5O2/c1-4-5-6-7-11-26-19(27)17-18(23(3)21(26)28)22-20-24(12-13-25(17)20)16-10-8-9-15(2)14-16/h8-10,14H,4-7,11-13H2,1-3H3/p+1