2-(6-bromanyl-3-butyl-2-methyl-quinolin-1-ium-4-yl)sulfanylethanoate

Systemtic Name: 2-(6-bromanyl-3-butyl-2-methyl-quinolin-1-ium-4-yl)sulfanylethanoate Openeye Name: 2-(6-bromo-3-butyl-2-methyl-quinolin-1-ium-4-yl)sulfanylacetate CAS Name: 2-[(6-bromo-3-butyl-2-methyl-4-quinolin-1-iumyl)thio]acetate IUPAC Name: 2-(6-bromo-3-butyl-2-methylquinolin-1-ium-4-yl)sulfanylacetate Traditional Name: 2-[(6-bromo-3-butyl-2-methyl-quinolin-1-ium-4-yl)thio]acetate Formula: C16H18BrNO2S MolecularWeight: 368.28862

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H18BrNO2S/c1-3-4-5-12-10(2)18-14-7-6-11(17)8-13(14)16(12)21-9-15(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)