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

Systemtic Name: 3-(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)sulfanylpropanoate Openeye Name: 3-(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)sulfanylpropanoate CAS Name: 3-[(3-butyl-2,6-dimethyl-4-quinolin-1-iumyl)thio]propanoate IUPAC Name: 3-(3-butyl-2,6-dimethylquinolin-1-ium-4-yl)sulfanylpropanoate Traditional Name: 3-[(3-butyl-2,6-dimethyl-quinolin-1-ium-4-yl)thio]propionate Formula: C18H23NO2S MolecularWeight: 317.44572

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23NO2S/c1-4-5-6-14-13(3)19-16-8-7-12(2)11-15(16)18(14)22-10-9-17(20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)