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1346606-51-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:178063 http://www.chembase.cn/molecule-178063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1346606-51-6
PubChem SID
164233973
PubChem CID
71752316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T006100 external link Add to cart
PubChem 71752316 external link
Data Source Data ID Price
TRC
T006100 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.625762  LogD (pH = 7.4) 11.374619 
Log P 12.512275  Molar Refractivity 236.8735 cm3
Polarizability 85.188576 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T006100 external link
Tamoxifen (T006000) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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