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

Systemtic Name: 9-(4-butylphenyl)-1-methyl-3-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(4-butylphenyl)-1-methyl-3-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(4-butylphenyl)-1-methyl-3-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(4-butylphenyl)-1-methyl-3-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(4-butylphenyl)-1-methyl-3-phenethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C27H31N5O2+2 MolecularWeight: 457.56734

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2CCC[N+]3=C4C(=[N+](C(=O)N(C4=O)CCC5=CC=CC=C5)C)N=C23

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2CCC[N+]3=C4C(=[N+](C(=O)N(C4=O)CCC5=CC=CC=C5)C)N=C23

InChI

InChI=1S/C27H31N5O2/c1-3-4-9-21-12-14-22(15-13-21)30-17-8-18-31-23-24(28-26(30)31)29(2)27(34)32(25(23)33)19-16-20-10-6-5-7-11-20/h5-7,10-15H,3-4,8-9,16-19H2,1-2H3/q+2