3-hexyl-1,7-dimethyl-9-(phenylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione

Systemtic Name: 3-hexyl-1,7-dimethyl-9-(phenylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione Openeye Name: 9-benzyl-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione CAS Name: 3-hexyl-1,7-dimethyl-9-(phenylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione IUPAC Name: 9-benzyl-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-dione Traditional Name: 9-benzyl-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-5,9-diium-2,4-quinone Formula: C23H31N5O2+2 MolecularWeight: 409.52454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=[N+]3CC(C[N+](=C3N=C2N(C1=O)C)CC4=CC=CC=C4)C

Isomeric SMILES

CCCCCCN1C(=O)C2=[N+]3CC(C[N+](=C3N=C2N(C1=O)C)CC4=CC=CC=C4)C

InChI

InChI=1S/C23H31N5O2/c1-4-5-6-10-13-27-21(29)19-20(25(3)23(27)30)24-22-26(14-17(2)15-28(19)22)16-18-11-8-7-9-12-18/h7-9,11-12,17H,4-6,10,13-16H2,1-3H3/q+2