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Molecule
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-(Carboxymethoxy)-, Ammonium Salt (1:1)
CAS: 474922-20-8 · C46H88NO13P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 474922-20-8
- Molecular Formula
- C46H88NO13P
- Molecular Mass
- 894.18 g/mol
Identifiers
CAS Registry Number
474922-20-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN=C(O)OCCOCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI Key
MKQJGDXUKIHRCA-UHFFFAOYSA-N
InChI
InChI=1S/C46H88NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(50)57-39-42(40-59-61(53,54)58-36-35-47-46(52)56-38-37-55-41-43(48)49)60-45(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,47,52)(H,48,49)(H,53,54)
Names and Synonyms
- 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-(Carboxymethoxy)-, 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-(carboxymethoxy)-, 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-(carboxymethoxy)-, monoammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 894.18 g/mol | CAS Common Chemistry |
| 894.177999999999 g/mol | RDKit | |
| 894.178 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOCC(=O)O)NCCOP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.N | CAS Common Chemistry |
| InChI | InChI=1S/C46H88NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(50)57-39-42(40-59-61(53,54)58-36-35-47-46(52)56-38-37-55-41-43(48)49)60-45(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,47,52)(H,48,49)(H,53,54) | CAS Common Chemistry |
| InChI Key | InChIKey=MKQJGDXUKIHRCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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-(carboxymethoxy)-, ammonium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 47 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.70999999999998 Ų | RDKit |
| 196.71 Ų | RDKit | |
| 210.3 Ų | chempirical lib | |
| LogP | 12.129799999999987 | RDKit |
| 12.1298 | RDKit | |
| 13.28 | chempirical lib | |
| Molar Refractivity | 240.99789999999894 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.913 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 893.5993285059999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 894.18 g/mol. Edit any field — others recompute live.
