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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C([NH+]=C2C=CC(=CC2=C1C)C)SCC(=O)[O-]

Isomeric SMILES

CCCCC1=C([NH+]=C2C=CC(=CC2=C1C)C)SCC(=O)[O-]

InChI

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