Gadobutrol Impurity 107

CAT: 1299-RM-G040307-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040307-01Size:10 mg

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CAS Number

183160-82-9

Synonyms

1,4,7-tribenzyl-1,4,7,10-tetraazacyclododecane

Molecular Formula

C29H38N4

Molecular Weight

442.65

Target Alternative Name

Gadobutrol

Product Name Synonym

1,4,7-tribenzyl-1,4,7,10-tetraazacyclododecane

Chemical Information

1,4,7-Tribenzyl-1,4,7,10-tetraazacyclododecane

CAS Number	183160-82-9
PubChem CID	70133855
IUPAC Name	1,4,7-tribenzyl-1,4,7,10-tetrazacyclododecane
Molecular Formula	C29H38N4
Molecular Weight	442.6
XLogP	4.2
Topological Polar Surface Area	21.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	33
Formal Charge	0
Complexity	460

SMILES

C1CN(CCN(CCN(CCN1)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C29H38N4/c1-4-10-27(11-5-1)24-31-18-16-30-17-19-32(25-28-12-6-2-7-13-28)21-23-33(22-20-31)26-29-14-8-3-9-15-29/h1-15,30H,16-26H2

InChIKey

AUEYHDZSOLQVBL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 183160-82-9

CID: 70133855

Formula: C29H38N4

MW: 442.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	442.6
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	442.30964723
Monoisotopic Mass	442.30964723
Topological Polar Surface Area	21.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	460
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