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

Systemtic Name: 9-(4-butylphenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(4-butylphenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(4-butylphenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(4-butylphenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(4-butylphenyl)-3-heptyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C26H37N5O2+2 MolecularWeight: 451.60428

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)CCCC

Isomeric SMILES

CCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)CCCC

InChI

InChI=1S/C26H37N5O2/c1-4-6-8-9-10-17-31-24(32)22-23(28(3)26(31)33)27-25-29(18-11-19-30(22)25)21-15-13-20(14-16-21)12-7-5-2/h13-16H,4-12,17-19H2,1-3H3/q+2