methyl 3-[(3S,4R)-1-[(4-methylsulfanylphenyl)methyl]-4-morpholin-4-ium-4-yl-piperidin-1-ium-3-yl]propanoate

Systemtic Name: methyl 3-[(3S,4R)-1-[(4-methylsulfanylphenyl)methyl]-4-morpholin-4-ium-4-yl-piperidin-1-ium-3-yl]propanoate Openeye Name: methyl 3-[(3S,4R)-1-[(4-methylsulfanylphenyl)methyl]-4-morpholin-4-ium-4-yl-piperidin-1-ium-3-yl]propanoate CAS Name: 3-[(3S,4R)-1-[[4-(methylthio)phenyl]methyl]-4-(4-morpholin-4-iumyl)-3-piperidin-1-iumyl]propanoic acid methyl ester IUPAC Name: methyl 3-[(3S,4R)-1-[(4-methylsulfanylphenyl)methyl]-4-morpholin-4-ium-4-ylpiperidin-1-ium-3-yl]propanoate Traditional Name: 3-[(3S,4R)-1-[4-(methylthio)benzyl]-4-morpholin-4-ium-4-yl-piperidin-1-ium-3-yl]propionic acid methyl ester Formula: C21H34N2O3S+2 MolecularWeight: 394.57126

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC1C[NH+](CCC1[NH+]2CCOCC2)CC3=CC=C(C=C3)SC

Isomeric SMILES

COC(=O)CC[C@H]1C[NH+](CC[C@H]1[NH+]2CCOCC2)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H32N2O3S/c1-25-21(24)8-5-18-16-22(15-17-3-6-19(27-2)7-4-17)10-9-20(18)23-11-13-26-14-12-23/h3-4,6-7,18,20H,5,8-16H2,1-2H3/p+2/t18-,20+/m0/s1