Gadobutrol Impurity 143

CAT: 1299-RM-G040343-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040343-01Size:10 mg

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CAS Number

137076-50-7

Synonyms

Tetraethyl 2,2',2'',2'''- (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl) tetraacetate

Molecular Formula

C24H44N4O8

Molecular Weight

516.64

Target Alternative Name

Gadobutrol

Product Name Synonym

Tetraethyl 2,2',2'',2'''- (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl) tetraacetate

Chemical Information

Tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate

CAS Number	137076-50-7
PubChem CID	5255369
IUPAC Name	ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
Molecular Formula	C24H44N4O8
Molecular Weight	516.6
XLogP	1.3
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	16
Heavy Atom Count	36
Formal Charge	0
Complexity	551

SMILES

CCOC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC

InChI

InChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3

InChIKey

SHXTUKRRXWXLMI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 137076-50-7

CID: 5255369

Formula: C24H44N4O8

MW: 516.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	516.6
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	16
Exact Mass	516.31591437
Monoisotopic Mass	516.31591437
Topological Polar Surface Area	118 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	551
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