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

Systemtic Name: (5Z)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-methyl-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate Openeye Name: (5Z)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylene]-1-methyl-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: (5Z)-5-[[4-(1-azepan-1-iumyl)phenyl]methylidene]-1-methyl-6-oxo-2-sulfanylidene-4-pyrimidinolate IUPAC Name: (5Z)-5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-methyl-6-oxo-2-sulfanylidenepyrimidin-4-olate Traditional Name: (5Z)-5-[4-(azepan-1-ium-1-yl)benzylidene]-6-keto-1-methyl-2-thioxo-pyrimidin-4-olate Formula: C18H21N3O2S MolecularWeight: 343.44324

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C(=CC2=CC=C(C=C2)[NH+]3CCCCCC3)C(=NC1=S)[O-]

Isomeric SMILES

CN1C(=O)/C(=C\C2=CC=C(C=C2)[NH+]3CCCCCC3)/C(=NC1=S)[O-]

InChI

InChI=1S/C18H21N3O2S/c1-20-17(23)15(16(22)19-18(20)24)12-13-6-8-14(9-7-13)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,19,22,24)/b15-12-