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iron(3+) ion sodium 2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
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ChemBase ID:
171748
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Molecular Formular:
C16H24FeN4NaO8
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Molecular Mass:
479.21853
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Monoisotopic Mass:
479.08412053
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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
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Cite this record
CBID:171748 http://www.chembase.cn/molecule-171748.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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iron(3+) ion sodium 2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
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IUPAC Traditional name
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iron(3+) ion sodium 2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
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Synonyms
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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
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Iron DOTA Sodium Salt Pentahydrate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.4768834
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H Acceptors
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12
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H Donor
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0
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LogD (pH = 5.5)
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-10.494231
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LogD (pH = 7.4)
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-13.800123
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Log P
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-7.6711984
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Molar Refractivity
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139.7632 cm3
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Polarizability
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37.43041 Å3
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Polar Surface Area
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173.48 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
I775000
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Fe(III) complexes of macrocyclic amino carboxylates for use as potential contrast agents for magnetic resonance imaging (MRI). Coordination compound. |
PATENTS
PATENTS
PubChem Patent
Google Patent