Gadobutrol Impurity 122

CAT: 1299-RM-G040322-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040322-01Size:10 mg

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CAS Number

120041-13-6

Synonyms

1,4,7,10-tetraazacyclododecane-1-carbaldehyde

Molecular Formula

C9H20N4O

Molecular Weight

200.29

Target Alternative Name

Gadobutrol

Product Name Synonym

1,4,7,10-tetraazacyclododecane-1-carbaldehyde

Chemical Information

1,4,7,10-Tetraazacyclododecane-1-carboxaldehyde

CAS Number	120041-13-6
PubChem CID	21915993
IUPAC Name	1,4,7,10-tetrazacyclododecane-1-carbaldehyde
Molecular Formula	C9H20N4O
Molecular Weight	200.28
XLogP	-1.8
Topological Polar Surface Area	56.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	142

SMILES

C1CNCCN(CCNCCN1)C=O

InChI

InChI=1S/C9H20N4O/c14-9-13-7-5-11-3-1-10-2-4-12-6-8-13/h9-12H,1-8H2

InChIKey

LXILGZQWYDINMA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 120041-13-6

CID: 21915993

Formula: C9H20N4O

MW: 200.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.28
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	200.16371127
Monoisotopic Mass	200.16371127
Topological Polar Surface Area	56.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	142
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