(5E)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-(3-bromophenyl)-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate

Systemtic Name: (5E)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-(3-bromophenyl)-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate Openeye Name: (5E)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylene]-1-(3-bromophenyl)-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: (5E)-5-[[4-(1-azepan-1-iumyl)phenyl]methylidene]-1-(3-bromophenyl)-6-oxo-2-sulfanylidene-4-pyrimidinolate IUPAC Name: (5E)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-(3-bromophenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate Traditional Name: (5E)-5-[4-(azepan-1-ium-1-yl)benzylidene]-1-(3-bromophenyl)-6-keto-2-thioxo-pyrimidin-4-olate Formula: C23H22BrN3O2S MolecularWeight: 484.40868

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C2=CC=C(C=C2)C=C3C(=NC(=S)N(C3=O)C4=CC(=CC=C4)Br)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)C2=CC=C(C=C2)/C=C/3\C(=NC(=S)N(C3=O)C4=CC(=CC=C4)Br)[O-]

InChI

InChI=1S/C23H22BrN3O2S/c24-17-6-5-7-19(15-17)27-22(29)20(21(28)25-23(27)30)14-16-8-10-18(11-9-16)26-12-3-1-2-4-13-26/h5-11,14-15H,1-4,12-13H2,(H,25,28,30)/b20-14+