7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methyl-1-piperidin-1-iumylidene)-9H-purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-quinone Formula: C20H25BrN5O2+ MolecularWeight: 447.3488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](=C2NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C)CC1

Isomeric SMILES

CC1CC[N+](=C2NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C)CC1

InChI

InChI=1S/C20H24BrN5O2/c1-13-7-9-25(10-8-13)19-22-17-16(18(27)24(3)20(28)23(17)2)26(19)12-14-5-4-6-15(21)11-14/h4-6,11,13H,7-10,12H2,1-3H3/p+1