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

Systemtic Name: 5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-cyclopropyl-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 5-[[4-(azepan-1-ium-1-yl)phenyl]methylene]-1-cyclopropyl-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: 5-[[4-(1-azepan-1-iumyl)phenyl]methylidene]-1-cyclopropyl-6-oxo-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-cyclopropyl-6-oxo-2-sulfanylidenepyrimidin-4-olate Traditional Name: 5-[4-(azepan-1-ium-1-yl)benzylidene]-1-cyclopropyl-6-keto-2-thioxo-pyrimidin-4-olate Formula: C20H23N3O2S MolecularWeight: 369.48052

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)C4CC4)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)C2=CC=C(C=C2)C=C3C(=NC(=S)N(C3=O)C4CC4)[O-]

InChI

InChI=1S/C20H23N3O2S/c24-18-17(19(25)23(16-9-10-16)20(26)21-18)13-14-5-7-15(8-6-14)22-11-3-1-2-4-12-22/h5-8,13,16H,1-4,9-12H2,(H,21,24,26)