1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-3-naphthalen-1-yl-1-propyl-piperidin-1-ium-2-carbothioate

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-3-naphthalen-1-yl-1-propyl-piperidin-1-ium-2-carbothioate Openeye Name: 1-(3,3-dimethyl-2-oxo-pentanoyl)-3-(1-naphthyl)-1-propyl-piperidin-1-ium-2-carbothioate CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-3-(1-naphthalenyl)-1-propyl-2-piperidin-1-iumcarbothioate IUPAC Name: 1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-yl-1-propylpiperidin-1-ium-2-carbothioate Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-3-(1-naphthyl)-1-propyl-piperidin-1-ium-2-carbothioate Formula: C26H33NO3S MolecularWeight: 439.61012

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCCC(C1C(=S)[O-])C2=CC=CC3=CC=CC=C32)C(=O)C(=O)C(C)(C)CC

Isomeric SMILES

CCC[N+]1(CCCC(C1C(=S)[O-])C2=CC=CC3=CC=CC=C32)C(=O)C(=O)C(C)(C)CC

InChI

InChI=1S/C26H33NO3S/c1-5-16-27(24(29)23(28)26(3,4)6-2)17-10-15-21(22(27)25(30)31)20-14-9-12-18-11-7-8-13-19(18)20/h7-9,11-14,21-22H,5-6,10,15-17H2,1-4H3