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Phosphonic Acid, P,P′,P′′-[Nitrilotris(Methylene)]Tris-, Sodium Salt (1:5)
CAS: 2235-43-0 | C3H12NNa5O9P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2235-43-0
Molecular Formula:
C3H12NNa5O9P3
Molecular Mass:
414.00 g/mol
Names and Synonyms:
Phosphonic Acid, P,P′,P′′-[Nitrilotris(Methylene)]Tris-, Sodium Salt (1:5)
Phosphonic acid, P,P′,P′′-[nitrilotris(methylene)]tris-, sodium salt (1:5)
Phosphonic acid, [nitrilotris(methylene)]tri-, pentasodium salt
Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt
Pentasodium aminotris(methylphosphonic acid)
Pentasodium[nitrilotris(methylene)]triphosphonate
Nitrilotris(methylenephosphonic acid) pentasodium salt
Aminotris(methylenephosphonic acid) pentasodium salt
Dequest 2006
Pentasodium nitrilotris(methylenephosphonate)
Kenrox 106
Aminotri(methylenephosphonic acid) pentasodium salt
DQ 2006
Pentasodium nitrilotrimethylenephosphonate
Pentasodium aminotris(methylenephosphonate)
Identifiers:
SMILES:
O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;
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 | 414.00 g/mol | CAS Common Chemistry |
| 413.999 g/mol | RDKit | |
| 413.9213372540001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;; | CAS Common Chemistry |
| InChI Key | InChIKey=PTZICUAXTDZNQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphonic acid, P,P′,P′′-[nitrilotris(methylene)]tris-, sodium salt (1:5) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 175.82999999999998 Ų | RDKit |
| LogP | -3.209999999999999 | RDKit |
| Molar Refractivity | 81.34229999999998 | RDKit |
