Gadoteridol Impurity 11

CAT: 1299-RG-H250494-01Size: 10 mgDry Ice: NoHazardous: No

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CAS Number

120041-08-9

Synonyms

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

Molecular Formula

C17H32N4O7

Molecular Weight

404.46

Target Alternative Name

Gadoteridol

Product Name Synonym

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

Chemical Information

10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid

H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.

CAS Number	120041-08-9
PubChem CID	60715
IUPAC Name	2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Formula	C17H32N4O7
Molecular Weight	404.5
XLogP	-8.2
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	28
Formal Charge	0
Complexity	488

SMILES

CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O

InChI

InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)

InChIKey

IQUHNCOJRJBMSU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 120041-08-9

CID: 60715

Formula: C17H32N4O7

MW: 404.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	404.5
XLogP3	-8.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	404.22709937
Monoisotopic Mass	404.22709937
Topological Polar Surface Area	145 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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