7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethyl-9H-purin-7-ium-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)[N+](=C(N2)NC3CCCCC3)CC4=CC=CC=C4Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)[N+](=C(N2)NC3CCCCC3)CC4=CC=CC=C4Br

InChI

InChI=1S/C20H24BrN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-8-6-7-11-15(13)21)19(23-17)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,23,27)/p+1