4-(4-methoxyphenyl)butan-2-yl-[2-(3-methylsulfanyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]azanium ethanoate

Systemtic Name: 4-(4-methoxyphenyl)butan-2-yl-[2-(3-methylsulfanyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]azanium ethanoate Openeye Name: [2-hydroxy-2-(4-hydroxy-3-methylsulfanyl-phenyl)ethyl]-[3-(4-methoxyphenyl)-1-methyl-propyl]ammonium acetate CAS Name: [2-hydroxy-2-[4-hydroxy-3-(methylthio)phenyl]ethyl]-[4-(4-methoxyphenyl)butan-2-yl]ammonium acetate IUPAC Name: [2-hydroxy-2-(4-hydroxy-3-methylsulfanylphenyl)ethyl]-[4-(4-methoxyphenyl)butan-2-yl]azanium acetate Traditional Name: [2-hydroxy-2-[4-hydroxy-3-(methylthio)phenyl]ethyl]-[3-(4-methoxyphenyl)-1-methyl-propyl]ammonium acetate Formula: C22H31NO5S MolecularWeight: 421.55024

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=C(C=C1)OC)[NH2+]CC(C2=CC(=C(C=C2)O)SC)O.CC(=O)[O-]

Isomeric SMILES

CC(CCC1=CC=C(C=C1)OC)[NH2+]CC(C2=CC(=C(C=C2)O)SC)O.CC(=O)[O-]

InChI

InChI=1S/C20H27NO3S.C2H4O2/c1-14(4-5-15-6-9-17(24-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)25-3;1-2(3)4/h6-12,14,19,21-23H,4-5,13H2,1-3H3;1H3,(H,3,4)