ethyl 4-(azepan-1-yl)-6-chloranyl-2-methylsulfanyl-quinolin-1-ium-3-carboxylate

Systemtic Name: ethyl 4-(azepan-1-yl)-6-chloranyl-2-methylsulfanyl-quinolin-1-ium-3-carboxylate Openeye Name: ethyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanyl-quinolin-1-ium-3-carboxylate CAS Name: 4-(1-azepanyl)-6-chloro-2-(methylthio)-3-quinolin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylquinolin-1-ium-3-carboxylate Traditional Name: 4-(azepan-1-yl)-6-chloro-2-(methylthio)quinolin-1-ium-3-carboxylic acid ethyl ester Formula: C19H24ClN2O2S+ MolecularWeight: 379.92406

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(C=CC(=C2)Cl)[NH+]=C1SC)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(C2=C(C=CC(=C2)Cl)[NH+]=C1SC)N3CCCCCC3

InChI

InChI=1S/C19H23ClN2O2S/c1-3-24-19(23)16-17(22-10-6-4-5-7-11-22)14-12-13(20)8-9-15(14)21-18(16)25-2/h8-9,12H,3-7,10-11H2,1-2H3/p+1