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

Systemtic Name: 9-(3-chloranyl-2-methyl-phenyl)-3-decyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(3-chloro-2-methyl-phenyl)-3-decyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(3-chloro-2-methylphenyl)-3-decyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(3-chloro-2-methylphenyl)-3-decyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(3-chloro-2-methyl-phenyl)-3-decyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C26H36ClN5O2+2 MolecularWeight: 486.04934

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=C(C(=CC=C4)Cl)C

Isomeric SMILES

CCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=C(C(=CC=C4)Cl)C

InChI

InChI=1S/C26H36ClN5O2/c1-4-5-6-7-8-9-10-11-16-32-24(33)22-23(29(3)26(32)34)28-25-30(17-13-18-31(22)25)21-15-12-14-20(27)19(21)2/h12,14-15H,4-11,13,16-18H2,1-3H3/q+2