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

Systemtic Name: 9-(4-butylphenyl)-1-methyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(4-butylphenyl)-1-methyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(4-butylphenyl)-1-methyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(4-butylphenyl)-1-methyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(4-butylphenyl)-1-methyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C27H39N5O2+2 MolecularWeight: 465.63086

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)CCCC

Isomeric SMILES

CCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)CCCC

InChI

InChI=1S/C27H39N5O2/c1-4-6-8-9-10-11-18-32-25(33)23-24(29(3)27(32)34)28-26-30(19-12-20-31(23)26)22-16-14-21(15-17-22)13-7-5-2/h14-17H,4-13,18-20H2,1-3H3/q+2