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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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