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

Systemtic Name: 9-(3-chloranyl-4-methyl-phenyl)-3-hexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(3-chloro-4-methyl-phenyl)-3-hexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(3-chloro-4-methylphenyl)-3-hexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(3-chloro-4-methylphenyl)-3-hexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(3-chloro-4-methyl-phenyl)-3-hexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C22H28ClN5O2+2 MolecularWeight: 429.94302

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC(=C(C=C4)C)Cl

Isomeric SMILES

CCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC(=C(C=C4)C)Cl

InChI

InChI=1S/C22H28ClN5O2/c1-4-5-6-7-11-28-20(29)18-19(25(3)22(28)30)24-21-26(12-8-13-27(18)21)16-10-9-15(2)17(23)14-16/h9-10,14H,4-8,11-13H2,1-3H3/q+2