2-(3-butyl-4-methyl-quinolin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: 2-(3-butyl-4-methyl-quinolin-1-ium-2-yl)sulfanylethanoate Openeye Name: 2-(3-butyl-4-methyl-quinolin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(3-butyl-4-methyl-2-quinolin-1-iumyl)thio]acetate IUPAC Name: 2-(3-butyl-4-methylquinolin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(3-butyl-4-methyl-quinolin-1-ium-2-yl)thio]acetate Formula: C16H19NO2S MolecularWeight: 289.39256

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C2=CC=CC=C2[NH+]=C1SCC(=O)[O-])C

Isomeric SMILES

CCCCC1=C(C2=CC=CC=C2[NH+]=C1SCC(=O)[O-])C

InChI

InChI=1S/C16H19NO2S/c1-3-4-7-13-11(2)12-8-5-6-9-14(12)17-16(13)20-10-15(18)19/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,19)