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Molecule
Ehida
CAS: 63245-28-3 · C16H22N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63245-28-3
- Molecular Formula
- C16H22N2O5
- Molecular Mass
- 322.36 g/mol
Identifiers
CAS Registry Number
63245-28-3
SMILES
CCc1cccc(CC)c1N=C(O)CN(CC(=O)O)CC(=O)O
InChI Key
WNIDXAKKFOKNEF-UHFFFAOYSA-N
InChI
InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
Names and Synonyms
- Ehida Common Name
- Glycine, N-(carboxymethyl)-N-[2-[(2,6-diethylphenyl)amino]-2-oxoethyl]- Synonym
- N-(Carboxymethyl)-N-[2-[(2,6-diethylphenyl)amino]-2-oxoethyl]glycine Synonym
- N-(2,6-Diethylacetanilide)iminodiacetic acid Synonym
- Etifenin Synonym
- Diethyl-HIDA Synonym
- EHIDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.36 g/mol | CAS Common Chemistry |
| 322.36100000000005 g/mol | RDKit | |
| 322.361 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(=O)NC=1C(=CC=CC1CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WNIDXAKKFOKNEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-194 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | EHIDA | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.43000000000002 Ų | RDKit |
| 110.43 Ų | RDKit | |
| 110.2 Ų | chempirical lib | |
| LogP | 1.8705999999999998 | RDKit |
| 1.8706 | RDKit | |
| Molar Refractivity | 86.63340000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 322.152871804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 322.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22N2O5.
