1-[4-[[3-methoxy-4-[(2R)-2-oxidanyl-3-thiomorpholin-4-ium-4-yl-propoxy]phenyl]methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 1-[4-[[3-methoxy-4-[(2R)-2-oxidanyl-3-thiomorpholin-4-ium-4-yl-propoxy]phenyl]methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[[4-[(2R)-2-hydroxy-3-thiomorpholin-4-ium-4-yl-propoxy]-3-methoxy-phenyl]methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 1-[4-[[4-[(2R)-2-hydroxy-3-(4-thiomorpholin-4-iumyl)propoxy]-3-methoxyphenyl]methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-[4-[[4-[(2R)-2-hydroxy-3-thiomorpholin-4-ium-4-ylpropoxy]-3-methoxyphenyl]methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-[4-[(2R)-2-hydroxy-3-thiomorpholin-4-ium-4-yl-propoxy]-3-methoxy-benzyl]piperazin-4-ium-1-yl]ethanone Formula: C21H35N3O4S+2 MolecularWeight: 425.5853

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)CC2=CC(=C(C=C2)OCC(C[NH+]3CCSCC3)O)OC

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)CC2=CC(=C(C=C2)OC[C@@H](C[NH+]3CCSCC3)O)OC

InChI

InChI=1S/C21H33N3O4S/c1-17(25)24-7-5-22(6-8-24)14-18-3-4-20(21(13-18)27-2)28-16-19(26)15-23-9-11-29-12-10-23/h3-4,13,19,26H,5-12,14-16H2,1-2H3/p+2/t19-/m1/s1