4-bromanylbenzoic acid; 2-(hydroxymethyl)-4-[1-oxidanyl-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

Systemtic Name: 4-bromanylbenzoic acid; 2-(hydroxymethyl)-4-[1-oxidanyl-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol Openeye Name: 4-bromobenzoic acid; 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol CAS Name: 4-bromobenzoic acid; 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol IUPAC Name: 4-bromobenzoic acid; 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol Traditional Name: 4-bromobenzoic acid; 4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol Formula: C32H42BrNO6 MolecularWeight: 616.58298

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.C1=CC(=CC=C1C(=O)O)Br

Isomeric SMILES

C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.C1=CC(=CC=C1C(=O)O)Br

InChI

InChI=1S/C25H37NO4.C7H5BrO2/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;8-6-3-1-5(2-4-6)7(9)10/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-4H,(H,9,10)