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

Systemtic Name: 3-(3-butyl-4-methyl-quinolin-1-ium-2-yl)sulfanylpropanoate Openeye Name: 3-(3-butyl-4-methyl-quinolin-1-ium-2-yl)sulfanylpropanoate CAS Name: 3-[(3-butyl-4-methyl-2-quinolin-1-iumyl)thio]propanoate IUPAC Name: 3-(3-butyl-4-methylquinolin-1-ium-2-yl)sulfanylpropanoate Traditional Name: 3-[(3-butyl-4-methyl-quinolin-1-ium-2-yl)thio]propionate Formula: C17H21NO2S MolecularWeight: 303.41914

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C2=CC=CC=C2[NH+]=C1SCCC(=O)[O-])C

Isomeric SMILES

CCCCC1=C(C2=CC=CC=C2[NH+]=C1SCCC(=O)[O-])C

InChI

InChI=1S/C17H21NO2S/c1-3-4-7-14-12(2)13-8-5-6-9-15(13)18-17(14)21-11-10-16(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20)