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Rel-N,N′-(1R,2R)-1,2-Cyclohexanediylbis[N-(Carboxymethyl)Glycine Hydrate (1:1)
CAS: 125572-95-4 | C14H24N2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125572-95-4
Molecular Formula:
C14H24N2O9
Molecular Mass:
364.35 g/mol
Names and Synonyms:
Rel-N,N′-(1R,2R)-1,2-Cyclohexanediylbis[N-(Carboxymethyl)Glycine Hydrate (1:1)
Glycine, N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate (1:1), rel-
Glycine, N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, monohydrate, rel-
Glycine, N,N′-1,2-cyclohexanediylbis[N-(carboxymethyl)-, monohydrate, trans-(±)-
rel-N,N′-(1R,2R)-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine hydrate (1:1)
trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid monohydrate
Identifiers:
SMILES:
O.O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
InChI:
InChI=1/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/s2
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 | 364.35 g/mol | CAS Common Chemistry |
| 364.35100000000017 g/mol | RDKit | |
| 364.14818034799987 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VASZYFIKPKYGNC-RQOWPVKJNA-N | CAS Common Chemistry |
| Name | rel-N,N′-(1R,2R)-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 187.17999999999995 Ų | RDKit |
| LogP | -1.5846999999999947 | RDKit |
| Molar Refractivity | 83.34700000000005 | RDKit |
