Gadobutrol Impurity 127

CAT: 1299-RM-G040327-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040327-01Size:10 mg

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CAS Number

198637-59-1

Synonyms

1,4,7,10-Tetraazacyclododecane-1-carboxaldehyde, 7-[ (5R,6S) -6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]-, rel-

Molecular Formula

C16H32N4O4

Molecular Weight

344.46

Target Alternative Name

Gadobutrol

Product Name Synonym

1,4,7,10-Tetraazacyclododecane-1-carboxaldehyde,7-[ (5R,6S) -6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]-, rel-

Chemical Information

7-[(5R,6S)-6-Hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]-1,4,7,10-tetraazacyclododecane-1-carboxaldehyde

CAS Number	198637-59-1
PubChem CID	125321047
IUPAC Name	7-[(5R,6S)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
Molecular Formula	C16H32N4O4
Molecular Weight	344.45
XLogP	-1.7
Topological Polar Surface Area	86.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	24
Formal Charge	0
Complexity	369

SMILES

CC1(OC[C@H]([C@@H](CO1)O)N2CCNCCN(CCNCC2)C=O)C

InChI

InChI=1S/C16H32N4O4/c1-16(2)23-11-14(15(22)12-24-16)20-9-5-17-3-7-19(13-21)8-4-18-6-10-20/h13-15,17-18,22H,3-12H2,1-2H3/t14-,15-/m1/s1

InChIKey

DGWLGINONHYRMS-HUUCEWRRSA-N

Chemical Structure

2D Structure

CAS: 198637-59-1

CID: 125321047

Formula: C16H32N4O4

MW: 344.45

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	344.45
XLogP3	-1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	344.24235551
Monoisotopic Mass	344.24235551
Topological Polar Surface Area	86.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	369
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes