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Molecule
Dspe-Peg 2000 Amine
CAS: 474922-26-4 · C46H91N2O11P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 474922-26-4
- Molecular Formula
- C46H91N2O11P
- Molecular Mass
- 879.21 g/mol
Identifiers
CAS Registry Number
474922-26-4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)OCCOCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Key
BBJPYLDHKQBAQS-UHFFFAOYSA-N
InChI
InChI=1S/C46H91N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)56-41-43(42-58-60(52,53)57-38-36-48-46(51)55-40-39-54-37-35-47)59-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42,47H2,1-2H3,(H,48,51)(H,52,53)
Names and Synonyms
- Dspe-Peg 2000 Amine Synonym
- Poly(oxy-1,2-ethanediyl), α-[(9R)-6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-(2-aminoethoxy)-, ammonium salt (1:1) Synonym
- Poly(oxy-1,2-ethanediyl), α-[(9R)-6-hydroxy-6-oxido-1,12-dioxo-9-[(1-oxooctadecyl)oxy]-5,7,11-trioxa-2-aza-6-phosphanonacos-1-yl]-ω-(2-aminoethoxy)-, ammonium salt Synonym
- DSPE-PEG 2000 Amine Synonym
- DSPE-PEG 2000NH2 ammonium salt Synonym
- DSPE-PEG Amine Synonym
- DSPE-PEG-NH2 Synonym
- 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine-N-[amino(polyethylene glycol)-2000] ammonium salt Synonym
- DSPE-PEG2000-NH2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 879.21 g/mol | CAS Common Chemistry |
| 879.2109999999988 g/mol | RDKit | |
| 879.211 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOCCN)NCCOP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.N | CAS Common Chemistry |
| InChI | InChI=1S/C46H91N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)56-41-43(42-58-60(52,53)57-38-36-48-46(51)55-40-39-54-37-35-47)59-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42,47H2,1-2H3,(H,48,51)(H,52,53) | CAS Common Chemistry |
| InChI Key | InChIKey=BBJPYLDHKQBAQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DSPE-PEG 2000 Amine | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 47 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 185.43 Ų | RDKit |
| 199.02 Ų | chempirical lib | |
| LogP | 12.003899999999987 | RDKit |
| 12.0039 | RDKit | |
| Molar Refractivity | 242.4164999999989 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9348 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 878.6360483619999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 879.21 g/mol. Edit any field — others recompute live.
