1-butyl-1-(3,3-dimethyl-2-oxidanylidene-butanoyl)-4-phenyl-piperidin-1-ium-2-carbothioic S-acid

Systemtic Name: 1-butyl-1-(3,3-dimethyl-2-oxidanylidene-butanoyl)-4-phenyl-piperidin-1-ium-2-carbothioic S-acid Openeye Name: 1-butyl-1-(3,3-dimethyl-2-oxo-butanoyl)-4-phenyl-piperidin-1-ium-2-carbothioic S-acid CAS Name: 1-butyl-1-(3,3-dimethyl-1,2-dioxobutyl)-4-phenyl-2-piperidin-1-iumcarbothioic S-acid IUPAC Name: 1-butyl-1-(3,3-dimethyl-2-oxobutanoyl)-4-phenylpiperidin-1-ium-2-carbothioic S-acid Traditional Name: 1-butyl-1-(2-keto-3,3-dimethyl-butanoyl)-4-phenyl-piperidin-1-ium-2-carbothioic S-acid Formula: C22H32NO3S+ MolecularWeight: 390.55938

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31NO3S/c1-5-6-13-23(20(25)19(24)22(2,3)4)14-12-17(15-18(23)21(26)27)16-10-8-7-9-11-16/h7-11,17-18H,5-6,12-15H2,1-4H3/p+1