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Gadobutrol EP Impurity B

CAT: 1299-RM-G040202-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G040202-01Size:10 mg
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CAS Number
151852-61-8
Synonyms
2,2′,2″-[10-[ (1RS,2SR) -2,3-dihydroxy-1- (hydroxymethyl) - propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid
Molecular Formula
C18H34N4O9
Molecular Weight
450.48
Target Alternative Name
Gadobutrol
Product Name Synonym
2,2′,2″-[10-[ (1RS,2SR) -2,3-dihydroxy-1- (hydroxymethyl) - propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid

Chemical Information

Butrol
CAS Number151852-61-8
PubChem CID72058
IUPAC Name2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC18H34N4O9
Molecular Weight450.5
XLogP-9.8
Topological Polar Surface Area186
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity548
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CO)[C@@H](CO)O)CC(=O)O
InChI
InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15-/m1/s1
InChIKey
JZNZSKXIEDHOBD-HUUCEWRRSA-N
Chemical Structure
2D Structure
2D structure of Butrol
CAS: 151852-61-8
CID: 72058
Formula: C18H34N4O9
MW: 450.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP3-9.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass450.23257867
Monoisotopic Mass450.23257867
Topological Polar Surface Area186 Ų
Heavy Atom Count31
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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