9-(3-chloranyl-2-methyl-phenyl)-3-dodecyl-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-dodecyl-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-dodecyl-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-dodecyl-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-dodecyl-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-lauryl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C28H40ClN5O2+2 MolecularWeight: 514.1025

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H40ClN5O2/c1-4-5-6-7-8-9-10-11-12-13-18-34-26(35)24-25(31(3)28(34)36)30-27-32(19-15-20-33(24)27)23-17-14-16-22(29)21(23)2/h14,16-17H,4-13,15,18-20H2,1-3H3/q+2