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Diazo Biotin-PEG3-azide

CAT: 0127-OR1005388Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1339202-33-3
Purity
98%
Smiles
O=C(NCCOCCOCCOCCNC(C1=CC=C(/N=N/C2=CC(CCN=[N+]=[N-])=CC=C2O)C=C1)=O)CCCC[C@@H]3SC[C@]([C@]3([H])N4)([H])NC4=O

Chemical Information

Diazo Biotin-PEG3-Azide
CAS Number1339202-33-3
PubChem CID136374346
IUPAC NameN-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[5-(2-azidoethyl)-2-hydroxyphenyl]diazenyl]benzamide
Molecular FormulaC33H45N9O7S
Molecular Weight711.8
XLogP3.2
Topological Polar Surface Area212
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count23
Heavy Atom Count50
Formal Charge0
Complexity1120
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCNC(=O)C3=CC=C(C=C3)N=NC4=C(C=CC(=C4)CCN=[N+]=[N-])O)NC(=O)N2
InChI
InChI=1S/C33H45N9O7S/c34-42-37-12-11-23-5-10-28(43)26(21-23)41-40-25-8-6-24(7-9-25)32(45)36-14-16-48-18-20-49-19-17-47-15-13-35-30(44)4-2-1-3-29-31-27(22-50-29)38-33(46)39-31/h5-10,21,27,29,31,43H,1-4,11-20,22H2,(H,35,44)(H,36,45)(H2,38,39,46)/t27-,29-,31-/m0/s1
InChIKey
VQJUOWXTLWKWGJ-JLHXZSQLSA-N
Chemical Structure
2D Structure
2D structure of Diazo Biotin-PEG3-Azide
CAS: 1339202-33-3
CID: 136374346
Formula: C33H45N9O7S
MW: 711.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight711.8
XLogP33.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count23
Exact Mass711.31626598
Monoisotopic Mass711.31626598
Topological Polar Surface Area212 Ų
Heavy Atom Count50
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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