Gadoteridol

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Catalog Number
ACM120066548-1
Product Name
Gadoteridol
Structure
Structure
CAS
120066-54-8
Category
Heterocyclic Organic Compound
Synonyms
2-[4,7-Bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Molecular Weight
558.7
Molecular Formula
C17H29GdN4O7
Canonical SMILES
CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
InChI
InChI=1S/C17H32N4O7.Gd/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);/q;+3/p-3
InChI Key
DPNNNPAKRZOSMO-UHFFFAOYSA-K
Melting Point
188-193 °C
Complexity
471
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
0
Exact Mass
559.12774
Hazard Statements
Xn,T,N,Xi
Heavy Atom Count
29
Hydrogen Bond Acceptor Count
11
Hydrogen Bond Donor Count
1
Monoisotopic Mass
559.12774
Rotatable Bond Count
5
Safety Description
45-26-61-36/37-39
Topological Polar Surface Area
154 Ų
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