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

Systemtic Name: 5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-cyclohexyl-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 5-[[4-(azepan-1-ium-1-yl)phenyl]methylene]-1-cyclohexyl-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: 5-[[4-(1-azepan-1-iumyl)phenyl]methylidene]-1-cyclohexyl-6-oxo-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 5-[[4-(azepan-1-ium-1-yl)phenyl]methylidene]-1-cyclohexyl-6-oxo-2-sulfanylidenepyrimidin-4-olate Traditional Name: 5-[4-(azepan-1-ium-1-yl)benzylidene]-1-cyclohexyl-6-keto-2-thioxo-pyrimidin-4-olate Formula: C23H29N3O2S MolecularWeight: 411.56026

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C2=CC=C(C=C2)C=C3C(=NC(=S)N(C3=O)C4CCCCC4)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)C2=CC=C(C=C2)C=C3C(=NC(=S)N(C3=O)C4CCCCC4)[O-]

InChI

InChI=1S/C23H29N3O2S/c27-21-20(22(28)26(23(29)24-21)19-8-4-3-5-9-19)16-17-10-12-18(13-11-17)25-14-6-1-2-7-15-25/h10-13,16,19H,1-9,14-15H2,(H,24,27,29)