2-(4-bromophenyl)sulfanylethyl-[(2S)-2-oxidanyl-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium

Systemtic Name: 2-(4-bromophenyl)sulfanylethyl-[(2S)-2-oxidanyl-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium Openeye Name: 2-(4-bromophenyl)sulfanylethyl-[(2S)-2-hydroxy-3-[4-(1-methyl-1-phenyl-ethyl)phenoxy]propyl]ammonium CAS Name: 2-[(4-bromophenyl)thio]ethyl-[(2S)-2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]ammonium IUPAC Name: 2-(4-bromophenyl)sulfanylethyl-[(2S)-2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]azanium Traditional Name: 2-[(4-bromophenyl)thio]ethyl-[(2S)-3-(4-cumylphenoxy)-2-hydroxy-propyl]ammonium Formula: C26H31BrNO2S+ MolecularWeight: 501.49884

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OCC(C[NH2+]CCSC3=CC=C(C=C3)Br)O

Isomeric SMILES

CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC[C@H](C[NH2+]CCSC3=CC=C(C=C3)Br)O

InChI

InChI=1S/C26H30BrNO2S/c1-26(2,20-6-4-3-5-7-20)21-8-12-24(13-9-21)30-19-23(29)18-28-16-17-31-25-14-10-22(27)11-15-25/h3-15,23,28-29H,16-19H2,1-2H3/p+1/t23-/m0/s1