methyl 2-[(2S)-1-[(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-1-[(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[(2-chloro-7-methylsulfanyl-3-quinolyl)methyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[[2-chloro-7-(methylthio)-3-quinolinyl]methyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-1-[[2-chloro-7-(methylthio)-3-quinolyl]methyl]-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C18H21ClN3O3S+ MolecularWeight: 394.89564

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC2=C(N=C3C=C(C=CC3=C2)SC)Cl

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCC[NH+]1CC2=C(N=C3C=C(C=CC3=C2)SC)Cl

InChI

InChI=1S/C18H20ClN3O3S/c1-25-16(23)9-15-18(24)20-5-6-22(15)10-12-7-11-3-4-13(26-2)8-14(11)21-17(12)19/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,20,24)/p+1/t15-/m0/s1