1-[(3-chlorophenyl)methyl]-8-(hexylamino)-3-methyl-purin-3-ium-2,6-dione

Systemtic Name: 1-[(3-chlorophenyl)methyl]-8-(hexylamino)-3-methyl-purin-3-ium-2,6-dione Openeye Name: 1-[(3-chlorophenyl)methyl]-8-(hexylamino)-3-methyl-purin-3-ium-2,6-dione CAS Name: 1-[(3-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurin-3-ium-2,6-dione IUPAC Name: 1-[(3-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurin-3-ium-2,6-dione Traditional Name: 1-(3-chlorobenzyl)-8-(hexylamino)-3-methyl-purin-3-ium-2,6-quinone Formula: C19H23ClN5O2+ MolecularWeight: 388.87122

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=NC2=[N+](C(=O)N(C(=O)C2=N1)CC3=CC(=CC=C3)Cl)C

Isomeric SMILES

CCCCCCNC1=NC2=[N+](C(=O)N(C(=O)C2=N1)CC3=CC(=CC=C3)Cl)C

InChI

InChI=1S/C19H22ClN5O2/c1-3-4-5-6-10-21-18-22-15-16(23-18)24(2)19(27)25(17(15)26)12-13-8-7-9-14(20)11-13/h7-9,11H,3-6,10,12H2,1-2H3/p+1