Gadobutrol Impurity 196

CAT: 1299-RM-G040396-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-G040396-01Size:10 mg

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CAS Number

2892260-33-0

Synonyms

2,2',2''- (10-nitroso-1,4,7,10-tetraazacyclododecane-1,4,7-triyl) triacetic acid

Molecular Formula

C14H25N5O7

Molecular Weight

375.38

Target Alternative Name

Gadobutrol

Chemical Information

2-[4,10-Bis(carboxymethyl)-7-nitroso-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

CAS Number	2892260-33-0
PubChem CID	176484739
IUPAC Name	2-[4,10-bis(carboxymethyl)-7-nitroso-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Formula	C14H25N5O7
Molecular Weight	375.38
XLogP	-8
Topological Polar Surface Area	154
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	472

SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)N=O)CC(=O)O

InChI

InChI=1S/C14H25N5O7/c20-12(21)9-16-1-3-17(10-13(22)23)5-7-19(15-26)8-6-18(4-2-16)11-14(24)25/h1-11H2,(H,20,21)(H,22,23)(H,24,25)

InChIKey

TXVVCDBGKGXCMZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2892260-33-0

CID: 176484739

Formula: C14H25N5O7

MW: 375.38

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	375.38
XLogP3	-8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	375.17539815
Monoisotopic Mass	375.17539815
Topological Polar Surface Area	154 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	472
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