1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-propyl-3-pyridin-3-yl-pyrrolidin-1-ium-2-carbothioate

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-propyl-3-pyridin-3-yl-pyrrolidin-1-ium-2-carbothioate Openeye Name: 1-(3,3-dimethyl-2-oxo-pentanoyl)-1-propyl-3-(3-pyridyl)pyrrolidin-1-ium-2-carbothioate CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-1-propyl-3-(3-pyridinyl)-2-pyrrolidin-1-iumcarbothioate IUPAC Name: 1-(3,3-dimethyl-2-oxopentanoyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carbothioate Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-1-propyl-3-(3-pyridyl)pyrrolidin-1-ium-2-carbothioate Formula: C20H28N2O3S MolecularWeight: 376.51292

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N2O3S/c1-5-11-22(18(24)17(23)20(3,4)6-2)12-9-15(16(22)19(25)26)14-8-7-10-21-13-14/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3