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DBCO-N-bis (PEG4-acid)

CAT: 0127-BIPG2408-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG2408-01Size:50 mg
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CAS Number
2639395-37-0
Purity
98%
Smiles
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCC (=O) N (CCOCCOCCOCCOCCC (=O) O) CCOCCOCCOCCOCCC (=O) O

Chemical Information

DBCO-N-bis(PEG4-acid)
CAS Number2639395-37-0
PubChem CID155569749
IUPAC Name3-[2-[2-[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-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC41H56N2O14
Molecular Weight800.9
XLogP0.1
Topological Polar Surface Area189
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count33
Heavy Atom Count57
Formal Charge0
Complexity1170
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)N(CCOCCOCCOCCOCCC(=O)O)CCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C41H56N2O14/c44-38(11-12-39(45)43-33-36-7-2-1-5-34(36)9-10-35-6-3-4-8-37(35)43)42(15-19-52-23-27-56-31-29-54-25-21-50-17-13-40(46)47)16-20-53-24-28-57-32-30-55-26-22-51-18-14-41(48)49/h1-8H,11-33H2,(H,46,47)(H,48,49)
InChIKey
NKDFKIRFDIPDQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-N-bis(PEG4-acid)
CAS: 2639395-37-0
CID: 155569749
Formula: C41H56N2O14
MW: 800.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight800.9
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count33
Exact Mass800.37315446
Monoisotopic Mass800.37315446
Topological Polar Surface Area189 Ų
Heavy Atom Count57
Formal Charge0
Complexity1170
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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