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Ferrocholinate
CAS: 1336-80-7 | C11H24FeNO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1336-80-7
Molecular Formula:
C11H24FeNO11
Molecular Mass:
402.15 g/mol
Names and Synonyms:
Ferrocholinate
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua[2-(hydroxy-κO)-1,2,3-propanetricarboxylato(4-)-κO1,κO2]ferrate(1-) (1:1)
Ferrocholinate
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua[2-hydroxy-1,2,3-propanetricarboxylato(4-)]ferrate(1-)
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (OC-6-44)-triaqua[2-(hydroxy-κO)-1,2,3-propanetricarboxylato(4-)-κO1,κO2]ferrate(1-)
Ferrate(1-), triaqua[2-hydroxy-1,2,3-propanetricarboxylato(4-)]-, (OC-6-44)-, 2-hydroxy-N,N,N-trimethylethanaminium
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, iron complex
Ferrate(1-), triaqua[2-(hydroxy-κO)-1,2,3-propanetricarboxylato(4-)-κO1,κO2]-, (OC-6-44)-, 2-hydroxy-N,N,N-trimethylethanaminium
Iron choline citrate complex
Ferrolip
Chel-Iron
Ferric choline citrate
Ferricholinate
Ferrocholate
Identifiers:
SMILES:
C[N+](C)(C)CCO.O.O.O.O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChI:
InChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3
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 | 402.15 g/mol | CAS Common Chemistry |
| 402.1540000000001 g/mol | RDKit | |
| 402.0698730879999 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])CC12[O-][Fe+3]([O-]C(=O)C1)([O-]C2=O)([OH2])([OH2])[OH2].OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQSASSBWRKBREL-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Ferrocholinate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 258.18 Ų | RDKit |
| LogP | -8.676300000000003 | RDKit |
| Molar Refractivity | 67.81260000000005 | RDKit |
