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

Systemtic Name: 9-(4-bromophenyl)-3-dodecyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Openeye Name: 9-(4-bromophenyl)-3-dodecyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione CAS Name: 9-(4-bromophenyl)-3-dodecyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione IUPAC Name: 9-(4-bromophenyl)-3-dodecyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 9-(4-bromophenyl)-3-lauryl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C27H38BrN5O2+2 MolecularWeight: 544.52692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)Br

Isomeric SMILES

CCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H38BrN5O2/c1-3-4-5-6-7-8-9-10-11-12-18-33-25(34)23-24(30(2)27(33)35)29-26-31(19-13-20-32(23)26)22-16-14-21(28)15-17-22/h14-17H,3-13,18-20H2,1-2H3/q+2