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N-DBCO-N-bis (PEG2-C2-NHS ester)

CAT: 0127-OR1034746-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1034746-01Size:25 mg
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CAS Number
2128735-29-3
Purity
96%
Smiles
O=C(N1C2=CC=CC=C2C#CC3=CC=CC=C3C1)CCC(N(CCOCCOCCC(ON(C4=O)C(CC4)=O)=O)CCOCCOCCC(ON(C5=O)C(CC5)=O)=O)=O

Chemical Information

N-DBCO-N-bis(PEG2-NHS ester)
CAS Number2128735-29-3
PubChem CID129627657
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
Molecular FormulaC41H46N4O14
Molecular Weight818.8
XLogP-0.5
Topological Polar Surface Area205
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Heavy Atom Count59
Formal Charge0
Complexity1490
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)ON2C(=O)CCC2=O)C(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
InChI
InChI=1S/C41H46N4O14/c46-34(11-12-35(47)43-29-32-7-2-1-5-30(32)9-10-31-6-3-4-8-33(31)43)42(19-23-56-27-25-54-21-17-40(52)58-44-36(48)13-14-37(44)49)20-24-57-28-26-55-22-18-41(53)59-45-38(50)15-16-39(45)51/h1-8H,11-29H2
InChIKey
KUJNKGPVOIXRHI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-DBCO-N-bis(PEG2-NHS ester)
CAS: 2128735-29-3
CID: 129627657
Formula: C41H46N4O14
MW: 818.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight818.8
XLogP3-0.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Exact Mass818.30105215
Monoisotopic Mass818.30105215
Topological Polar Surface Area205 Ų
Heavy Atom Count59
Formal Charge0
Complexity1490
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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