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Gadoteric acid (72573-82-1)

Identification
Name:Gadoteric acid
Synonyms:Gadolinate(1-),[1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-,hydrogen; Gadolinate(1-),[1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-kN1,kN4,kN7,kN10,kO1,kO4,kO7,kO10]-, hydrogen (9CI); 1,4,7,10-Tetraazacyclododecane,gadolinate(1-) deriv.; 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraaceticacid, gadolinium complex; Gadoteric acid
CAS:72573-82-1
Molecular Formula: C16H25GdN4O8
Molecular Weight: 558.65
InChI: InChI=1/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3
Molecular Structure: (C16H25GdN4O8) Gadolinate(1-),[1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-...
Properties
Flash Point: 378.1°C
Boiling Point: 701.6°C at 760 mmHg
Specification:

The Gadoteric acid, with its CAS registry number 72573-82-1, has the IUPAC name of gadolinium(3+); 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid. And this chemical has the molecular formula of C16H25GdN4O8 and the molecular weight of 558.65.

The characteristics of Gadoteric acid are as follows: (1)ACD/LogP: -1.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.52; (4)ACD/LogD (pH 7.4): -6.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 118.16  ; (13)Flash Point: 378.1 °C; (14)Enthalpy of Vaporization: 111.87 kJ/mol; (15)Boiling Point: 701.6 °C at 760 mmHg; (16)Vapour Pressure: 1.51E-21 mmHg at 25°C; (17)Exact Mass: 562.114815; (18)MonoIsotopic Mass: 562.114815; (19)Topological Polar Surface Area: 162; (20)Heavy Atom Count: 29; (21)Formal Charge: 3; (22)Complexity: 447; (23)Covalently-Bonded Unit Count: 2.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]
(2)InChI: InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3
(3)InChIKey: GFSTXYOTEVLASN-UHFFFAOYSA-N 

Flash Point: 378.1°C
Safety Data
 

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