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PC Alkyne-PEG4-NHS ester

CAT: 0127-OR1038893-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1038893-02Size:100 mg
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CAS Number
1802907-98-7
MDL Number
MFCD29052184
Purity
95%
Smiles
O=C(OC(C1=CC(OC)=C(OCCCC(NCCOCCOCCOCCOCC#C)=O)C=C1[N+]([O-])=O)C)ON2C(CCC2=O)=O

Chemical Information

PC Alkyne-PEG4-NHS carbonate ester
CAS Number1802907-98-7
PubChem CID102514778
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]butoxy]phenyl]ethyl carbonate
Molecular FormulaC29H39N3O14
Molecular Weight653.6
XLogP0.4
Topological Polar Surface Area203
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count24
Heavy Atom Count46
Formal Charge0
Complexity1010
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCOCC#C)OC)OC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C29H39N3O14/c1-4-10-40-13-15-42-17-18-43-16-14-41-12-9-30-26(33)6-5-11-44-25-20-23(32(37)38)22(19-24(25)39-3)21(2)45-29(36)46-31-27(34)7-8-28(31)35/h1,19-21H,5-18H2,2-3H3,(H,30,33)
InChIKey
AOWMPLACVFKCJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PC Alkyne-PEG4-NHS carbonate ester
CAS: 1802907-98-7
CID: 102514778
Formula: C29H39N3O14
MW: 653.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.6
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count24
Exact Mass653.24320293
Monoisotopic Mass653.24320293
Topological Polar Surface Area203 Ų
Heavy Atom Count46
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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2409-1gAlkyne-PEG4-NHS ester, 1 g
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