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Molecule
Glycine, N,N′-Trans-1,2-Cyclohexanediylbis[N-(Carboxymethyl)-, Hydrate
CAS: 123333-90-4 · C14H24N2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123333-90-4
- Molecular Formula
- C14H24N2O9
- Molecular Mass
- 364.35 g/mol
Identifiers
CAS Registry Number
123333-90-4
SMILES
O.O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
InChI Key
VASZYFIKPKYGNC-RQOWPVKJNA-N
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
Names and Synonyms
- Glycine, N,N′-Trans-1,2-Cyclohexanediylbis[N-(Carboxymethyl)-, Hydrate Systematic Name
- Glycine, N,N′-trans-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate Synonym
- Glycine, N,N′-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate, trans- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.35 g/mol | CAS Common Chemistry |
| 364.35100000000017 g/mol | RDKit | |
| 364.351 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 | Glycine, N,N′-trans-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate | 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 |
| 187.18 Ų | RDKit | |
| LogP | -1.5846999999999947 | RDKit |
| -1.5847 | RDKit | |
| Molar Refractivity | 83.34700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 364.14818034799987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 364.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H24N2O9.
