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Trans-1,2-Diaminocyclohexane-N,N,N′,N′-Tetraacetic Acid
CAS: 13291-61-7 | C14H22N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13291-61-7
Molecular Formula:
C14H22N2O8
Molecular Mass:
346.34 g/mol
Names and Synonyms:
Trans-1,2-Diaminocyclohexane-N,N,N′,N′-Tetraacetic Acid
Glycine, N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel-
Acetic acid, (1,2-cyclohexylenedinitrilo)tetra-, trans-
Glycine, N,N′-1,2-cyclohexanediylbis[N-(carboxymethyl)-, trans-
rel-N,N′-(1R,2R)-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine]
Chelaton IV
Chelaton 4
trans-1,2-Diaminocyclohexanetetraacetic acid
CDTA
Chel 600
CGTA
Complexon IV
DCTA
CyDTA
trans-1,2-Cyclohexanediamine-N,N,N′,N′-tetraacetic acid
Titriplex IV
trans-(1,2-Cyclohexylenedinitrilo)tetraacetic acid
Chel CD
trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid
trans-(±)-N,N′-1,2-Cyclohexanediylbis[N-(carboxymethyl)glycine]
trans-1,2-Cyclohexanediaminetetraacetic acid
trans-Cyclohexane-1,2-diamine-N,N,N′,N′-tetraacetic acid
Cyclohexane-trans-1,2-diamine tetra-acetate
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
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
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 | 346.34 g/mol | CAS Common Chemistry |
| 346.33600000000007 g/mol | RDKit | |
| 346.13761566399995 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 |
| LogP | -0.7599999999999985 | RDKit |
| Molar Refractivity | 79.73320000000004 | RDKit |
