1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-ethyl-2-phenyl-piperidin-1-ium-2-carbothioate

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-ethyl-2-phenyl-piperidin-1-ium-2-carbothioate Openeye Name: 1-(3,3-dimethyl-2-oxo-pentanoyl)-1-ethyl-2-phenyl-piperidin-1-ium-2-carbothioate CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-1-ethyl-2-phenyl-2-piperidin-1-iumcarbothioate IUPAC Name: 1-(3,3-dimethyl-2-oxopentanoyl)-1-ethyl-2-phenylpiperidin-1-ium-2-carbothioate Traditional Name: 1-ethyl-1-(2-keto-3,3-dimethyl-pentanoyl)-2-phenyl-piperidin-1-ium-2-carbothioate Formula: C21H29NO3S MolecularWeight: 375.52486

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1(C2=CC=CC=C2)C(=S)[O-])CC

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1(C2=CC=CC=C2)C(=S)[O-])CC

InChI

InChI=1S/C21H29NO3S/c1-5-20(3,4)17(23)18(24)22(6-2)15-11-10-14-21(22,19(25)26)16-12-8-7-9-13-16/h7-9,12-13H,5-6,10-11,14-15H2,1-4H3