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Molecule
Tridemorph
CAS: 24602-86-6 · C19H39NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24602-86-6
- Molecular Formula
- C19H39NO
- Molecular Mass
- 297.53 g/mol
Identifiers
CAS Registry Number
24602-86-6
SMILES
CCCCCCCCCCCCCN1CC(C)OC(C)C1
InChI Key
YTOPFCCWCSOHFV-UHFFFAOYSA-N
InChI
InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3
Names and Synonyms
- Tridemorph Synonym
- Morpholine, 2,6-dimethyl-4-tridecyl- Synonym
- 2,6-Dimethyl-4-tridecylmorpholine Synonym
- N-Tridecyl-2,6-dimethylmorpholine Synonym
- NSC 232676 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.53 g/mol | CAS Common Chemistry |
| 297.527 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tridemorph | CAS Common Chemistry |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(C)CN(CCCCCCCCCCCCC)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTOPFCCWCSOHFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-4-tridecylmorpholine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 5.406600000000005 | RDKit |
| 5.4066 | RDKit | |
| Molar Refractivity | 92.91000000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 297.303164868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 297.53 g/mol. Edit any field — others recompute live.
