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Molecule
Phosphonic Acid, P,P′,P′′-[Nitrilotris(Methylene)]Tris-, Sodium Salt (1:5)
CAS: 2235-43-0 · C3H12NNa5O9P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2235-43-0
- Molecular Formula
- C3H12NNa5O9P3
- Molecular Mass
- 414.00 g/mol
Identifiers
CAS Registry Number
2235-43-0
SMILES
O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na]
InChI Key
PTZICUAXTDZNQW-UHFFFAOYSA-N
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);;;;;
Names and Synonyms
- Phosphonic Acid, P,P′,P′′-[Nitrilotris(Methylene)]Tris-, Sodium Salt (1:5) Systematic Name
- Phosphonic acid, P,P′,P′′-[nitrilotris(methylene)]tris-, sodium salt (1:5) Synonym
- Phosphonic acid, [nitrilotris(methylene)]tri-, pentasodium salt Synonym
- Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt Synonym
- Pentasodium aminotris(methylphosphonic acid) Synonym
- Pentasodium[nitrilotris(methylene)]triphosphonate Synonym
- Nitrilotris(methylenephosphonic acid) pentasodium salt Synonym
- Aminotris(methylenephosphonic acid) pentasodium salt Synonym
- Dequest 2006 Synonym
- Pentasodium nitrilotris(methylenephosphonate) Synonym
- Kenrox 106 Synonym
- Aminotri(methylenephosphonic acid) pentasodium salt Synonym
- DQ 2006 Synonym
- Pentasodium nitrilotrimethylenephosphonate Synonym
- Pentasodium aminotris(methylenephosphonate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.00 g/mol | CAS Common Chemistry |
| 413.999 g/mol | RDKit | |
| 419.039 g/mol | chempirical lib | |
| 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 |
| 175.83 Ų | RDKit | |
| LogP | -3.209999999999999 | RDKit |
| -3.21 | RDKit | |
| Molar Refractivity | 81.34229999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 413.9213372540001 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.
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MW = 414.00 g/mol. Edit any field — others recompute live.
