methyl 2-[4-(4-chlorophenyl)-5-piperidin-1-ium-1-ylidene-1,2-thiazol-2-yl]ethanoate bromide

Systemtic Name: methyl 2-[4-(4-chlorophenyl)-5-piperidin-1-ium-1-ylidene-1,2-thiazol-2-yl]ethanoate bromide Openeye Name: methyl 2-[4-(4-chlorophenyl)-5-piperidin-1-ium-1-ylidene-isothiazol-2-yl]acetate bromide CAS Name: 2-[4-(4-chlorophenyl)-5-(1-piperidin-1-iumylidene)-2-isothiazolyl]acetic acid methyl ester bromide IUPAC Name: methyl 2-[4-(4-chlorophenyl)-5-piperidin-1-ium-1-ylidene-1,2-thiazol-2-yl]acetate bromide Traditional Name: 2-[4-(4-chlorophenyl)-5-piperidin-1-ium-1-ylidene-3-isothiazolin-2-yl]acetic acid methyl ester bromide Formula: C17H20BrClN2O2S MolecularWeight: 431.7749

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1C=C(C(=[N+]2CCCCC2)S1)C3=CC=C(C=C3)Cl.[Br-]

Isomeric SMILES

COC(=O)CN1C=C(C(=[N+]2CCCCC2)S1)C3=CC=C(C=C3)Cl.[Br-]

InChI

InChI=1S/C17H20ClN2O2S.BrH/c1-22-16(21)12-20-11-15(13-5-7-14(18)8-6-13)17(23-20)19-9-3-2-4-10-19;/h5-8,11H,2-4,9-10,12H2,1H3;1H/q+1;/p-1