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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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