3-(3-butyl-2,8-dimethyl-quinolin-1-ium-4-yl)sulfanylpropanoate

Systemtic Name: 3-(3-butyl-2,8-dimethyl-quinolin-1-ium-4-yl)sulfanylpropanoate Openeye Name: 3-(3-butyl-2,8-dimethyl-quinolin-1-ium-4-yl)sulfanylpropanoate CAS Name: 3-[(3-butyl-2,8-dimethyl-4-quinolin-1-iumyl)thio]propanoate IUPAC Name: 3-(3-butyl-2,8-dimethylquinolin-1-ium-4-yl)sulfanylpropanoate Traditional Name: 3-[(3-butyl-2,8-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/c1-4-5-8-14-13(3)19-17-12(2)7-6-9-15(17)18(14)22-11-10-16(20)21/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,20,21)