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

Systemtic Name: 3-hexyl-1-methyl-9-(3-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 3-hexyl-1-methyl-9-(m-tolyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 3-hexyl-1-methyl-9-(3-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 3-hexyl-1-methyl-9-(3-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-hexyl-1-methyl-9-(m-tolyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=CC(=C4)C)N(C1=O)C

Isomeric SMILES

CCCCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=CC=CC(=C4)C)N(C1=O)C

InChI

InChI=1S/C22H29N5O2/c1-4-5-6-7-12-27-20(28)18-19(24(3)22(27)29)23-21-25(13-9-14-26(18)21)17-11-8-10-16(2)15-17/h8,10-11,15H,4-7,9,12-14H2,1-3H3/p+1