Back to Search
Molecule
Dequest 2066
CAS: 22042-96-2 · C9H28N3NaO15P5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22042-96-2
- Molecular Formula
- C9H28N3NaO15P5
- Molecular Mass
- 596.19 g/mol
Identifiers
CAS Registry Number
22042-96-2
SMILES
O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O.[Na]
InChI Key
AWOKITWLIUHWGX-UHFFFAOYSA-N
InChI
InChI=1S/C9H28N3O15P5.Na/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27;/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);
Names and Synonyms
- Dequest 2066 Common Name
- Phosphonic acid, P,P′,P′′,P′′′-[[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt (1:?) Synonym
- Phosphonic acid, [[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]methyl]-, sodium salt Synonym
- Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt Synonym
- Wayplex 55S Synonym
- Sequion 40Na32 Synonym
- Briquest 543-33S Synonym
- Dequest 2066 Synonym
- Masquol P 550 Synonym
- Briquest 221 Synonym
- Briquest 543-25S Synonym
- Diethylenetriaminepenta(methylenephosphonic acid) sodium salt Synonym
- DETPM Synonym
- Dequest 4066 Synonym
- Briquest 543-45AS Synonym
- Briquest 543-45 Synonym
- Cublen D 3217N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.19 g/mol | CAS Common Chemistry |
| 596.1890000000004 g/mol | RDKit | |
| 596.189 g/mol | RDKit | |
| 597.197 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H28N3O15P5.Na/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27;/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27); | CAS Common Chemistry |
| InChI Key | InChIKey=AWOKITWLIUHWGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dequest 2066 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 297.37 Ų | RDKit |
| LogP | -2.8123999999999967 | RDKit |
| -2.8124 | RDKit | |
| Molar Refractivity | 115.29450000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 596.010619626 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
Convert
Quick conversion
MW = 596.19 g/mol. Edit any field — others recompute live.
