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Dimethylsphingosine
CAS: 119567-63-4 | C20H41NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119567-63-4
- Molecular Formula
- C20H41NO2
- Molecular Mass
- 327.55 g/mol
Identifiers
CAS Registry Number
119567-63-4
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChI Key
YRXOQXUDKDCXME-YIVRLKKSSA-N
InChI
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
Names and Synonyms
- Dimethylsphingosine Synonym
- 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (2S,3R,4E)- Synonym
- 4-Octadecene-1,3-diol, 2-(dimethylamino)-, [R-[R*,S*-(E)]]- Synonym
- (2S,3R,4E)-2-(Dimethylamino)-4-octadecene-1,3-diol Synonym
- N,N-Dimethylsphingosine Synonym
- Dimethylsphingosine Synonym
- N,N-Dimethyl-D-erythro-sphingosine Synonym
- D-erythro-N,N-Dimethylsphingosine Synonym
- N,N-Dimethylsphinogsine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.55 g/mol | CAS Common Chemistry |
| 327.55300000000005 g/mol | RDKit | |
| 327.553 g/mol | RDKit | |
| Canonical SMILES | OCC(N(C)C)C(O)C=CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YRXOQXUDKDCXME-YIVRLKKSSA-N | CAS Common Chemistry |
| Name | Dimethylsphingosine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | 4.5271000000000035 | RDKit |
| 4.5271 | RDKit | |
| Molar Refractivity | 100.78560000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 327.31372955200004 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
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.
