ethyl 1-ethyl-4-methylsulfanyl-7-pyridin-4-yl-quinolin-1-ium-3-carboxylate iodide

Systemtic Name: ethyl 1-ethyl-4-methylsulfanyl-7-pyridin-4-yl-quinolin-1-ium-3-carboxylate iodide Openeye Name: ethyl 1-ethyl-4-methylsulfanyl-7-(4-pyridyl)quinolin-1-ium-3-carboxylate iodide CAS Name: 1-ethyl-4-(methylthio)-7-pyridin-4-yl-3-quinolin-1-iumcarboxylic acid ethyl ester iodide IUPAC Name: ethyl 1-ethyl-4-methylsulfanyl-7-pyridin-4-ylquinolin-1-ium-3-carboxylate iodide Traditional Name: 1-ethyl-4-(methylthio)-7-(4-pyridyl)quinolin-1-ium-3-carboxylic acid ethyl ester iodide Formula: C20H21IN2O2S MolecularWeight: 480.36241

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C2C=C(C=CC2=C(C(=C1)C(=O)OCC)SC)C3=CC=NC=C3.[I-]

Isomeric SMILES

CC[N+]1=C2C=C(C=CC2=C(C(=C1)C(=O)OCC)SC)C3=CC=NC=C3.[I-]

InChI

InChI=1S/C20H21N2O2S.HI/c1-4-22-13-17(20(23)24-5-2)19(25-3)16-7-6-15(12-18(16)22)14-8-10-21-11-9-14;/h6-13H,4-5H2,1-3H3;1H/q+1;/p-1