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Molecule
Biotin Peg2 Amine
CAS: 138529-46-1 · C16H30N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138529-46-1
- Molecular Formula
- C16H30N4O4S
- Molecular Mass
- 374.51 g/mol
Identifiers
CAS Registry Number
138529-46-1
SMILES
NCCOCCOCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI Key
LWISPDYGRSGXME-YDHLFZDLSA-N
InChI
InChI=1S/C16H30N4O4S/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
Names and Synonyms
- Biotin Peg2 Amine Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)- Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]- Synonym
- (3aS,4S,6aR)-N-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide Synonym
- Biotinyl-3,6-dioxaoctanediamine Synonym
- Biotin-DADOO Synonym
- EZ-Link Amine-PEO2-Biotin Synonym
- (+)-Biotinyl-3,6-dioxaoctanediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.51 g/mol | CAS Common Chemistry |
| 374.507 g/mol | RDKit | |
| 374.5 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biotin_PEG2_amine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCOCCOCCN)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H30N4O4S/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWISPDYGRSGXME-YDHLFZDLSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | (+)-Biotinyl-3,6-dioxaoctanediamine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.69000000000001 Ų | RDKit |
| 121.69 Ų | RDKit | |
| LogP | 0.8650000000000018 | RDKit |
| 0.865 | RDKit | |
| Molar Refractivity | 101.11270000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 374.19877644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 374.51 g/mol. Edit any field — others recompute live.
