4-(4-methoxyphenyl)butan-2-yl-[2-[3-methylsulfanyl-4-(phenylcarbonyloxy)phenyl]-2-oxidanylidene-ethyl]azanium bromide

Systemtic Name: 4-(4-methoxyphenyl)butan-2-yl-[2-[3-methylsulfanyl-4-(phenylcarbonyloxy)phenyl]-2-oxidanylidene-ethyl]azanium bromide Openeye Name: [2-(4-benzoyloxy-3-methylsulfanyl-phenyl)-2-oxo-ethyl]-[3-(4-methoxyphenyl)-1-methyl-propyl]ammonium bromide CAS Name: [2-[4-benzoyloxy-3-(methylthio)phenyl]-2-oxoethyl]-[4-(4-methoxyphenyl)butan-2-yl]ammonium bromide IUPAC Name: [2-(4-benzoyloxy-3-methylsulfanylphenyl)-2-oxoethyl]-[4-(4-methoxyphenyl)butan-2-yl]azanium bromide Traditional Name: [2-[4-benzoyloxy-3-(methylthio)phenyl]-2-keto-ethyl]-[3-(4-methoxyphenyl)-1-methyl-propyl]ammonium bromide Formula: C27H30BrNO4S MolecularWeight: 544.5004

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=C(C=C1)OC)[NH2+]CC(=O)C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)SC.[Br-]

Isomeric SMILES

CC(CCC1=CC=C(C=C1)OC)[NH2+]CC(=O)C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)SC.[Br-]

InChI

InChI=1S/C27H29NO4S.BrH/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21;/h4-8,11-17,19,28H,9-10,18H2,1-3H3;1H