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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
Names and Synonyms:
Dequest 2066
Phosphonic acid, P,P′,P′′,P′′′-[[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt (1:?)
Phosphonic acid, [[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]methyl]-, sodium salt
Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt
Wayplex 55S
Sequion 40Na32
Briquest 543-33S
Dequest 2066
Masquol P 550
Briquest 221
Briquest 543-25S
Diethylenetriaminepenta(methylenephosphonic acid) sodium salt
DETPM
Dequest 4066
Briquest 543-45AS
Briquest 543-45
Cublen D 3217N
Identifiers:
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:
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.19 g/mol | CAS Common Chemistry |
| 596.1890000000004 g/mol | RDKit | |
| 596.010619626 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 115.29450000000001 | RDKit |
