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149819-85-2 molecular structure
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iron(3+) ion sodium 2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

ChemBase ID: 171748
Molecular Formular: C16H24FeN4NaO8
Molecular Mass: 479.21853
Monoisotopic Mass: 479.08412053
SMILES and InChIs

SMILES:
N1(CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Na+]
Canonical SMILES:
[O-]C(=O)CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]
InChI:
InChI=1S/C16H28N4O8.Fe.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);;/q;+3;+1/p-4
InChIKey:
AFSSERXVJCTXJB-UHFFFAOYSA-J

Cite this record

CBID:171748 http://www.chembase.cn/molecule-171748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iron(3+) ion sodium 2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
IUPAC Traditional name
iron(3+) ion sodium 2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
Synonyms
Sodium (TPS-7-2-134542)-[1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7]ferrate(1-) Pentahydrate
Iron DOTA Sodium Salt Pentahydrate
CAS Number
149819-85-2
PubChem SID
164227658
PubChem CID
71749532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I775000 external link Add to cart
PubChem 71749532 external link
Data Source Data ID Price
TRC
I775000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.4768834  H Acceptors 12 
H Donor LogD (pH = 5.5) -10.494231 
LogD (pH = 7.4) -13.800123  Log P -7.6711984 
Molar Refractivity 139.7632 cm3 Polarizability 37.43041 Å3
Polar Surface Area 173.48 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Dark Orange Solid expand Show data source
Melting Point
>240°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I775000 external link
Fe(III) complexes of macrocyclic amino carboxylates for use as potential contrast agents for magnetic resonance imaging (MRI). Coordination compound.

REFERENCES

REFERENCES

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  • • Chang, C.A., et al.: Inorganic Chemistry, 32, 3501 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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