2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanyl-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]ethanamide

Systemtic Name: 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanyl-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]ethanamide Openeye Name: 2-(4-bromo-2,5-dimethyl-phenyl)sulfanyl-N-[(6-morpholinopyridin-1-ium-3-yl)methyl]acetamide CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]-N-[[6-(4-morpholinyl)-3-pyridin-1-iumyl]methyl]acetamide IUPAC Name: 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(6-morpholin-4-ylpyridin-1-ium-3-yl)methyl]acetamide Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]-N-[(6-morpholinopyridin-1-ium-3-yl)methyl]acetamide Formula: C20H25BrN3O2S+ MolecularWeight: 451.4004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)NCC2=C[NH+]=C(C=C2)N3CCOCC3

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)NCC2=C[NH+]=C(C=C2)N3CCOCC3

InChI

InChI=1S/C20H24BrN3O2S/c1-14-10-18(15(2)9-17(14)21)27-13-20(25)23-12-16-3-4-19(22-11-16)24-5-7-26-8-6-24/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,23,25)/p+1