ethyl 1-ethyl-2-methyl-4-methylsulfanyl-7-pyridin-4-yl-quinolin-1-ium-3-carboxylate iodide

Systemtic Name: ethyl 1-ethyl-2-methyl-4-methylsulfanyl-7-pyridin-4-yl-quinolin-1-ium-3-carboxylate iodide Openeye Name: ethyl 1-ethyl-2-methyl-4-methylsulfanyl-7-(4-pyridyl)quinolin-1-ium-3-carboxylate iodide CAS Name: 1-ethyl-2-methyl-4-(methylthio)-7-pyridin-4-yl-3-quinolin-1-iumcarboxylic acid ethyl ester iodide IUPAC Name: ethyl 1-ethyl-2-methyl-4-methylsulfanyl-7-pyridin-4-ylquinolin-1-ium-3-carboxylate iodide Traditional Name: 1-ethyl-2-methyl-4-(methylthio)-7-(4-pyridyl)quinolin-1-ium-3-carboxylic acid ethyl ester iodide Formula: C21H23IN2O2S MolecularWeight: 494.38899

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C(=C(C2=C1C=C(C=C2)C3=CC=NC=C3)SC)C(=O)OCC)C.[I-]

Isomeric SMILES

CC[N+]1=C(C(=C(C2=C1C=C(C=C2)C3=CC=NC=C3)SC)C(=O)OCC)C.[I-]

InChI

InChI=1S/C21H23N2O2S.HI/c1-5-23-14(3)19(21(24)25-6-2)20(26-4)17-8-7-16(13-18(17)23)15-9-11-22-12-10-15;/h7-13H,5-6H2,1-4H3;1H/q+1;/p-1