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Gadoteridol Impurity 9

CAT: 1299-RM-G011509-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G011509-01Size:10 mg
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CAS Number
138884-14-7
Synonyms
2,2',2''- (10- (1-hydroxypropan-2-yl) -1,4,7,10-tetraazacyclododecane-1,4,7-triyl) triacetic acid
Molecular Formula
C17H32N4O7
Molecular Weight
404.46
Target Alternative Name
Gadoteridol
Product Name Synonym
2,2',2''- (10- (1-hydroxypropan-2-yl) -1,4,7,10-tetraazacyclododecane-1,4,7-triyl) triacetic acid

Chemical Information

10-(2-Hydroxy-1-methylethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
CAS Number138884-14-7
PubChem CID15134257
IUPAC Name2-[4,10-bis(carboxymethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC17H32N4O7
Molecular Weight404.5
XLogP-8.2
Topological Polar Surface Area145
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity488
SMILES
CC(CO)N1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C17H32N4O7/c1-14(13-22)21-8-6-19(11-16(25)26)4-2-18(10-15(23)24)3-5-20(7-9-21)12-17(27)28/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey
VCXYHOKPOHBAJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10-(2-Hydroxy-1-methylethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
CAS: 138884-14-7
CID: 15134257
Formula: C17H32N4O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP3-8.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass404.22709937
Monoisotopic Mass404.22709937
Topological Polar Surface Area145 Ų
Heavy Atom Count28
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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