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Molecule
Adelmidrol
CAS: 1675-66-7 · C13H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1675-66-7
- Molecular Formula
- C13H26N2O4
- Molecular Mass
- 274.36 g/mol
Identifiers
CAS Registry Number
1675-66-7
SMILES
OCCN=C(O)CCCCCCCC(O)=NCCO
InChI Key
PAHZPHDAJQIETD-UHFFFAOYSA-N
InChI
InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
Names and Synonyms
- Adelmidrol Common Name
- Nonanediamide, N1,N9-bis(2-hydroxyethyl)- Synonym
- Nonanediamide, N,N′-bis(2-hydroxyethyl)- Synonym
- N1,N9-Bis(2-hydroxyethyl)nonanediamide Synonym
- Adelmidrol Synonym
- N,N′-Bis(2-hydroxyethyl)nonanediamide Synonym
- NSC 27132 Synonym
- N,N′-Bis(2-hydroxyethyl)nonandiamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.36 g/mol | CAS Common Chemistry |
| 274.36099999999993 g/mol | RDKit | |
| 274.361 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adelmidrol | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCO)CCCCCCCC(=O)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) | CAS Common Chemistry |
| InChI Key | InChIKey=PAHZPHDAJQIETD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | Adelmidrol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.64000000000001 Ų | RDKit |
| 105.64 Ų | RDKit | |
| LogP | 1.6147 | RDKit |
| Molar Refractivity | 76.35220000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 274.189257312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 274.36 g/mol. Edit any field — others recompute live.
