2-[[3-chloranyl-4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-1-ium-4-yl]oxy-phenyl]carbonylamino]ethyl-dimethyl-azanium

Systemtic Name: 2-[[3-chloranyl-4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-1-ium-4-yl]oxy-phenyl]carbonylamino]ethyl-dimethyl-azanium Openeye Name: 2-[[3-chloro-4-[1-[(1S)-1-methyl-3-methylsulfanyl-propyl]piperidin-1-ium-4-yl]oxy-benzoyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[[3-chloro-4-[[1-[(2S)-4-(methylthio)butan-2-yl]-4-piperidin-1-iumyl]oxy]phenyl]-oxomethyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[[3-chloro-4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-1-ium-4-yl]oxybenzoyl]amino]ethyl-dimethylazanium Traditional Name: 2-[[3-chloro-4-[1-[(1S)-1-methyl-3-(methylthio)propyl]piperidin-1-ium-4-yl]oxy-benzoyl]amino]ethyl-dimethyl-ammonium Formula: C21H36ClN3O2S+2 MolecularWeight: 430.04744

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCSC)[NH+]1CCC(CC1)OC2=C(C=C(C=C2)C(=O)NCC[NH+](C)C)Cl

Isomeric SMILES

C[C@@H](CCSC)[NH+]1CCC(CC1)OC2=C(C=C(C=C2)C(=O)NCC[NH+](C)C)Cl

InChI

InChI=1S/C21H34ClN3O2S/c1-16(9-14-28-4)25-11-7-18(8-12-25)27-20-6-5-17(15-19(20)22)21(26)23-10-13-24(2)3/h5-6,15-16,18H,7-14H2,1-4H3,(H,23,26)/p+2/t16-/m0/s1