9-(3-chloranyl-2-methyl-phenyl)-3-hexadecyl-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-hexadecyl-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-hexadecyl-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-hexadecyl-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-hexadecyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-dione Traditional Name: 3-cetyl-9-(3-chloro-2-methyl-phenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-1,5-diium-2,4-quinone Formula: C32H48ClN5O2+2 MolecularWeight: 570.20882

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=C(C(=CC=C4)Cl)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C(=O)C2=[N+]3CCCN(C3=NC2=[N+](C1=O)C)C4=C(C(=CC=C4)Cl)C

InChI

InChI=1S/C32H48ClN5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-38-30(39)28-29(35(3)32(38)40)34-31-36(23-19-24-37(28)31)27-21-18-20-26(33)25(27)2/h18,20-21H,4-17,19,22-24H2,1-3H3/q+2