1-methyl-9-(3-methylphenyl)-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

Systemtic Name: 1-methyl-9-(3-methylphenyl)-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 1-methyl-9-(m-tolyl)-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 1-methyl-9-(3-methylphenyl)-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 1-methyl-9-(3-methylphenyl)-3-pentyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-amyl-1-methyl-9-(m-tolyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=CC(=C4)C)N(C1=O)C

Isomeric SMILES

CCCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=CC(=C4)C)N(C1=O)C

InChI

InChI=1S/C21H27N5O2/c1-4-5-6-11-26-19(27)17-18(23(3)21(26)28)22-20-24(12-8-13-25(17)20)16-10-7-9-15(2)14-16/h7,9-10,14H,4-6,8,11-13H2,1-3H3/p+1