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

Systemtic Name: 3-(6-bromanyl-3-butyl-2-methyl-quinolin-1-ium-4-yl)sulfanylpropanoate Openeye Name: 3-(6-bromo-3-butyl-2-methyl-quinolin-1-ium-4-yl)sulfanylpropanoate CAS Name: 3-[(6-bromo-3-butyl-2-methyl-4-quinolin-1-iumyl)thio]propanoate IUPAC Name: 3-(6-bromo-3-butyl-2-methylquinolin-1-ium-4-yl)sulfanylpropanoate Traditional Name: 3-[(6-bromo-3-butyl-2-methyl-quinolin-1-ium-4-yl)thio]propionate Formula: C17H20BrNO2S MolecularWeight: 382.3152

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20BrNO2S/c1-3-4-5-13-11(2)19-15-7-6-12(18)10-14(15)17(13)22-9-8-16(20)21/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,21)