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Bromoacetamido-PEG5-DOTA

CAT: 0127-OR1037199Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
2353410-19-0
Purity
98%
Smiles
O=C(CBr)NCCOCCOCCOCCOCCOCCNC(CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)=O

Chemical Information

Bromoacetamido-PEG5-DOTA
CAS Number2353410-19-0
PubChem CID134811414
IUPAC Name2-[4-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC30H55BrN6O13
Molecular Weight787.7
XLogP-9.2
Topological Polar Surface Area229
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count27
Heavy Atom Count50
Formal Charge0
Complexity938
SMILES
C1CN(CCN(CCN(CCN1CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CBr)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C30H55BrN6O13/c31-21-26(38)32-1-11-46-13-15-48-17-19-50-20-18-49-16-14-47-12-2-33-27(39)22-34-3-5-35(23-28(40)41)7-9-37(25-30(44)45)10-8-36(6-4-34)24-29(42)43/h1-25H2,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,44,45)
InChIKey
XWMVMZLIYSCGHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromoacetamido-PEG5-DOTA
CAS: 2353410-19-0
CID: 134811414
Formula: C30H55BrN6O13
MW: 787.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight787.7
XLogP3-9.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count27
Exact Mass786.30105
Monoisotopic Mass786.30105
Topological Polar Surface Area229 Ų
Heavy Atom Count50
Formal Charge0
Complexity938
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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