2-(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)sulfanylethanoate

Systemtic Name: 2-(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)sulfanylethanoate Openeye Name: 2-(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)sulfanylacetate CAS Name: 2-[(3-butyl-2,6-dimethyl-4-quinolin-1-iumyl)thio]acetate IUPAC Name: 2-(3-butyl-2,6-dimethylquinolin-1-ium-4-yl)sulfanylacetate Traditional Name: 2-[(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)thio]acetate Formula: C17H21NO2S MolecularWeight: 303.41914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C2=C(C=CC(=C2)C)[NH+]=C1C)SCC(=O)[O-]

Isomeric SMILES

CCCCC1=C(C2=C(C=CC(=C2)C)[NH+]=C1C)SCC(=O)[O-]

InChI

InChI=1S/C17H21NO2S/c1-4-5-6-13-12(3)18-15-8-7-11(2)9-14(15)17(13)21-10-16(19)20/h7-9H,4-6,10H2,1-3H3,(H,19,20)