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DBCO-PEG4 amine

CAT: 0127-OR1075072-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1075072-02Size:25 mg
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CAS Number
1255942-08-5
MDL Number
MFCD28334576
Purity
95%
Smiles
O=C(CCOCCOCCOCCOCCN)NCCC(N1C2=C(C#CC3=C(C1)C=CC=C3)C=CC=C2)=O

Chemical Information

DBCO-NHCO-PEG4-amine
CAS Number1255942-08-5
PubChem CID86580489
IUPAC Name3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]propanamide
Molecular FormulaC29H37N3O6
Molecular Weight523.6
XLogP0.5
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count38
Formal Charge0
Complexity766
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCN
InChI
InChI=1S/C29H37N3O6/c30-13-16-36-18-20-38-22-21-37-19-17-35-15-12-28(33)31-14-11-29(34)32-23-26-7-2-1-5-24(26)9-10-25-6-3-4-8-27(25)32/h1-8H,11-23,30H2,(H,31,33)
InChIKey
KTIOBJVNCOFWCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-NHCO-PEG4-amine
CAS: 1255942-08-5
CID: 86580489
Formula: C29H37N3O6
MW: 523.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.6
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass523.26823591
Monoisotopic Mass523.26823591
Topological Polar Surface Area112 Ų
Heavy Atom Count38
Formal Charge0
Complexity766
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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