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Biotin-PEG7-Amine

CAT: 0127-BIPG1212-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG1212-01Size:250 mg
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CAS Number
1334172-76-7
MDL Number
MFCD21363308
Smiles
NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

Chemical Information

Biotin-PEG7-Amine
CAS Number1334172-76-7
PubChem CID77078445
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC26H50N4O9S
Molecular Weight594.8
XLogP-1.9
Topological Polar Surface Area186
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count28
Heavy Atom Count40
Formal Charge0
Complexity653
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)N2
InChI
InChI=1S/C26H50N4O9S/c27-5-7-33-9-11-35-13-15-37-17-19-39-20-18-38-16-14-36-12-10-34-8-6-28-24(31)4-2-1-3-23-25-22(21-40-23)29-26(32)30-25/h22-23,25H,1-21,27H2,(H,28,31)(H2,29,30,32)/t22-,23-,25-/m0/s1
InChIKey
HRGIYGOBSBFLMX-LSQMVHIFSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG7-Amine
CAS: 1334172-76-7
CID: 77078445
Formula: C26H50N4O9S
MW: 594.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.8
XLogP3-1.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count28
Exact Mass594.32985036
Monoisotopic Mass594.32985036
Topological Polar Surface Area186 Ų
Heavy Atom Count40
Formal Charge0
Complexity653
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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