Gadobutrol Impurity 118

CAT: 1299-RM-G040318-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040318-01Size:10 mg

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CAS Number

134448-29-6

Synonyms

1,7-ditosyl-1,4,7,10-tetraazacyclododecane

Molecular Formula

C22H32N4O4S2

Molecular Weight

480.64

Target Alternative Name

Gadobutrol

Product Name Synonym

1,7-ditosyl-1,4,7,10-tetraazacyclododecane

Chemical Information

1,7-Ditosyl-1,4,7,10-tetraazacyclododecane

CAS Number	134448-29-6
PubChem CID	387339
IUPAC Name	1,7-bis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
Molecular Formula	C22H32N4O4S2
Molecular Weight	480.6
XLogP	1.6
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	685

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CCNCC2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C22H32N4O4S2/c1-19-3-7-21(8-4-19)31(27,28)25-15-11-23-13-17-26(18-14-24-12-16-25)32(29,30)22-9-5-20(2)6-10-22/h3-10,23-24H,11-18H2,1-2H3

InChIKey

OOWITPYJNRDUQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 134448-29-6

CID: 387339

Formula: C22H32N4O4S2

MW: 480.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	480.6
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	480.18649786
Monoisotopic Mass	480.18649786
Topological Polar Surface Area	116 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	685
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