bis(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

• ChemBase ID: 178063
• Molecular Formular: C49H49NO2
• Molecular Mass: 683.91886
• Monoisotopic Mass: 683.37632981
• SMILES: C(/C(=C(/c1ccc(cc1)OCCN(CCOc1ccc(cc1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)C)\c1ccccc1)/c1ccccc1)C
• Canonical SMILES: CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1)C)/c1ccccc1
• InChI: InChI=1S/C49H49NO2/c1-4-46(38-18-10-6-11-19-38)48(40-22-14-8-15-23-40)42-26-30-44(31-27-42)51-36-34-50(3)35-37-52-45-32-28-43(29-33-45)49(41-24-16-9-17-25-41)47(5-2)39-20-12-7-13-21-39/h6-33H,4-5,34-37H2,1-3H3/b48-46-,49-47-
• InChIKey: MRXALMVDVOUJMY-PRFQTJOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine
• IUPAC Traditional name: bis(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine
• Synonyms: Bis-{2-[4-(1,2-Diphenyl-but-1-enyl)phenoxy]ethyl}methylamine; 2-[4-(1,2-Diphenyl-1-buten-1-yl)phenoxy]-N-[2-[4-(1,2-diphenyl-1-buten-1-yl)phenoxy]ethyl]-N-methylethanamine; Tamoxifen Dimer

Database IDs

• CAS Number: 1346606-51-6
• PubChem SID: 164233973
• PubChem CID: 71752316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.625762
• LogD (pH = 7.4): 11.374619
• Log P: 12.512275
• Molar Refractivity: 236.8735 cm^3
• Polarizability: 85.188576 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T006100

Tamoxifen (T006000) impurity.