1-(3,3-dimethyl-2-oxidanylidene-butanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carbothioate

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-butanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carbothioate Openeye Name: 1-(3,3-dimethyl-2-oxo-butanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carbothioate CAS Name: 1-(3,3-dimethyl-1,2-dioxobutyl)-3-phenyl-1-propyl-2-piperidin-1-iumcarbothioate IUPAC Name: 1-(3,3-dimethyl-2-oxobutanoyl)-3-phenyl-1-propylpiperidin-1-ium-2-carbothioate Traditional Name: 1-(2-keto-3,3-dimethyl-butanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carbothioate Formula: C21H29NO3S MolecularWeight: 375.52486

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCCC(C1C(=S)[O-])C2=CC=CC=C2)C(=O)C(=O)C(C)(C)C

Isomeric SMILES

CCC[N+]1(CCCC(C1C(=S)[O-])C2=CC=CC=C2)C(=O)C(=O)C(C)(C)C

InChI

InChI=1S/C21H29NO3S/c1-5-13-22(19(24)18(23)21(2,3)4)14-9-12-16(17(22)20(25)26)15-10-7-6-8-11-15/h6-8,10-11,16-17H,5,9,12-14H2,1-4H3