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DOTA-tri (t-butyl ester)

CAT: 0013-GTR19189706Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189706Size:50 mg
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Description
DOTA-tri (t-butyl ester)
CAS Number
137076-54-1
Smiles
CC (C) (C) OC (=O) CN1CCN (CC (O) =O) CCN (CC (=O) OC (C) (C) C) CCN (CC (=O) OC (C) (C) C) CC1
Molecular Formula
C28H52N4O8
Molecular Weight
572.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate
CAS Number137076-54-1
PubChem CID11606627
IUPAC Name2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC28H52N4O8
Molecular Weight572.7
XLogP0.2
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity799
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O
InChI
InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
InChIKey
RVUXZXMKYMSWOM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate
CAS: 137076-54-1
CID: 11606627
Formula: C28H52N4O8
MW: 572.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.7
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass572.37851463
Monoisotopic Mass572.37851463
Topological Polar Surface Area129 Ų
Heavy Atom Count40
Formal Charge0
Complexity799
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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