7-azanyl-1,8-dimethyl-2-octyl-7-(phenylmethyl)purin-7-ium-6-one

Systemtic Name: 7-azanyl-1,8-dimethyl-2-octyl-7-(phenylmethyl)purin-7-ium-6-one Openeye Name: 7-amino-7-benzyl-1,8-dimethyl-2-octyl-purin-7-ium-6-one CAS Name: 7-amino-1,8-dimethyl-2-octyl-7-(phenylmethyl)-6-purin-7-iumone IUPAC Name: 7-amino-7-benzyl-1,8-dimethyl-2-octylpurin-7-ium-6-one Traditional Name: 7-amino-7-benzyl-1,8-dimethyl-2-octyl-purin-7-ium-6-one Formula: C22H32N5O+ MolecularWeight: 382.52238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=NC2=C(C(=O)N1C)[N+](C(=N2)C)(CC3=CC=CC=C3)N

Isomeric SMILES

CCCCCCCCC1=NC2=C(C(=O)N1C)[N+](C(=N2)C)(CC3=CC=CC=C3)N

InChI

InChI=1S/C22H32N5O/c1-4-5-6-7-8-12-15-19-25-21-20(22(28)26(19)3)27(23,17(2)24-21)16-18-13-10-9-11-14-18/h9-11,13-14H,4-8,12,15-16,23H2,1-3H3/q+1