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Molecule
Trans-1,2-Diaminocyclohexane-N,N,N′,N′-Tetraacetic Acid
CAS: 13291-61-7 · C14H22N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13291-61-7
- Molecular Formula
- C14H22N2O8
- Molecular Mass
- 346.34 g/mol
Identifiers
CAS Registry Number
13291-61-7
SMILES
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
InChI Key
FCKYPQBAHLOOJQ-WSYQHHSTNA-N
InChI
InChI=1/C14H22N2O8/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)/t9-,10-/s2
Names and Synonyms
- Trans-1,2-Diaminocyclohexane-N,N,N′,N′-Tetraacetic Acid Synonym
- Glycine, N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel- Synonym
- Acetic acid, (1,2-cyclohexylenedinitrilo)tetra-, trans- Synonym
- Glycine, N,N′-1,2-cyclohexanediylbis[N-(carboxymethyl)-, trans- Synonym
- rel-N,N′-(1R,2R)-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine] Synonym
- Chelaton IV Synonym
- Chelaton 4 Synonym
- trans-1,2-Diaminocyclohexanetetraacetic acid Synonym
- CDTA Synonym
- Chel 600 Synonym
- CGTA Synonym
- Complexon IV Synonym
- DCTA Synonym
- CyDTA Synonym
- trans-1,2-Cyclohexanediamine-N,N,N′,N′-tetraacetic acid Synonym
- Titriplex IV Synonym
- trans-(1,2-Cyclohexylenedinitrilo)tetraacetic acid Synonym
- Chel CD Synonym
- trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid Synonym
- trans-(±)-N,N′-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine] Synonym
- trans-1,2-Cyclohexanediaminetetraacetic acid Synonym
- trans-Cyclohexane-1,2-diamine-N,N,N′,N′-tetraacetic acid Synonym
- Cyclohexane-trans-1,2-diamine tetra-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.34 g/mol | CAS Common Chemistry |
| 346.33600000000007 g/mol | RDKit | |
| 346.336 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C14H22N2O8/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)/t9-,10-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=FCKYPQBAHLOOJQ-WSYQHHSTNA-N | CAS Common Chemistry |
| Name | trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| 155.22 Ų | chempirical lib | |
| LogP | -0.7599999999999985 | RDKit |
| -0.76 | RDKit | |
| Molar Refractivity | 79.73320000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 346.13761566399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 346.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22N2O8.
