1-butyl-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-4-phenyl-pyrrolidin-1-ium-2-carbothioate

Systemtic Name: 1-butyl-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-4-phenyl-pyrrolidin-1-ium-2-carbothioate Openeye Name: 1-butyl-1-(3,3-dimethyl-2-oxo-pentanoyl)-4-phenyl-pyrrolidin-1-ium-2-carbothioate CAS Name: 1-butyl-1-(3,3-dimethyl-1,2-dioxopentyl)-4-phenyl-2-pyrrolidin-1-iumcarbothioate IUPAC Name: 1-butyl-1-(3,3-dimethyl-2-oxopentanoyl)-4-phenylpyrrolidin-1-ium-2-carbothioate Traditional Name: 1-butyl-1-(2-keto-3,3-dimethyl-pentanoyl)-4-phenyl-pyrrolidin-1-ium-2-carbothioate Formula: C22H31NO3S MolecularWeight: 389.55144

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CC(CC1C(=S)[O-])C2=CC=CC=C2)C(=O)C(=O)C(C)(C)CC

Isomeric SMILES

CCCC[N+]1(CC(CC1C(=S)[O-])C2=CC=CC=C2)C(=O)C(=O)C(C)(C)CC

InChI

InChI=1S/C22H31NO3S/c1-5-7-13-23(20(25)19(24)22(3,4)6-2)15-17(14-18(23)21(26)27)16-11-9-8-10-12-16/h8-12,17-18H,5-7,13-15H2,1-4H3