Gadobutrol Impurity 38

CAT: 1299-RM-G040238-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040238-01Size:10 mg

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CAS Number

112193-75-6

Synonyms

2,2'- (1,4,7,10-tetraazacyclododecane-1,7-diyl) diacetic acid

Molecular Formula

C12H24N4O4

Molecular Weight

288.34

Target Alternative Name

Gadobutrol

Product Name Synonym

2,2'- (1,4,7,10-tetraazacyclododecane-1,7-diyl) diacetic acid

Chemical Information

1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid

structure in first source

CAS Number	112193-75-6
PubChem CID	387353
IUPAC Name	2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Formula	C12H24N4O4
Molecular Weight	288.34
XLogP	-6.2
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	272

SMILES

C1CN(CCNCCN(CCN1)CC(=O)O)CC(=O)O

InChI

InChI=1S/C12H24N4O4/c17-11(18)9-15-5-1-13-2-6-16(10-12(19)20)8-4-14-3-7-15/h13-14H,1-10H2,(H,17,18)(H,19,20)

InChIKey

SPSJFVXUOKRIGT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 112193-75-6

CID: 387353

Formula: C12H24N4O4

MW: 288.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	288.34
XLogP3	-6.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	288.17975526
Monoisotopic Mass	288.17975526
Topological Polar Surface Area	105 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	272
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes