Gadobutrol Impurity 139

CAT: 1299-RM-G040339-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040339-01Size:10 mg

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CAS Number

156970-79-5

Synonyms

1,7-dibenzyl-1,4,7,10-tetraazacyclododecane

Molecular Formula

C22H32N4

Molecular Weight

352.53

Target Alternative Name

Gadobutrol

Product Name Synonym

1,7-dibenzyl-1,4,7,10-tetraazacyclododecane

Chemical Information

1,7-Dibenzyl-1,4,7,10-tetraazacyclododecane

CAS Number	156970-79-5
PubChem CID	11121723
IUPAC Name	1,7-dibenzyl-1,4,7,10-tetrazacyclododecane
Molecular Formula	C22H32N4
Molecular Weight	352.5
XLogP	2.2
Topological Polar Surface Area	30.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	304

SMILES

C1CN(CCNCCN(CCN1)CC2=CC=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C22H32N4/c1-3-7-21(8-4-1)19-25-15-11-23-13-17-26(18-14-24-12-16-25)20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2

InChIKey

CLXIHHGLHPVIIQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 156970-79-5

CID: 11121723

Formula: C22H32N4

MW: 352.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.5
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	352.26269704
Monoisotopic Mass	352.26269704
Topological Polar Surface Area	30.5 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	304
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