Back to Search
N-Octadecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
CAS: 13177-41-8 | C23H49NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13177-41-8
Molecular Formula:
C23H49NO3S
Molecular Mass:
419.72 g/mol
Names and Synonyms:
N-Octadecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
1-Octadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt
Dimethyloctadecyl(3-sulfopropyl)ammonium hydroxide, inner salt
N-(Stearylamino)sulfobetaine
3-(N-Octadecyl-N,N-dimethylammonio)propane-1-sulfonate
3-(N,N-Dimethyl-N-octadecylammonio)propane-1-sulfonate
3-(Octadecyldimethylammonio)-1-propanesulfonate
N-Stearyl-N,N-dimethyl-N-(3-sulfopropyl)ammonium betaine
N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
SB 3-18
SB18
Sulfobetaine 18
3-(N,N-Dimethylstearylammonio)propanesulfonate
3-(Dimethyloctadecylammonio)propanesulfonate
3-(N,N-Dimethyloctadecylammonio)propanesulfonate
Octadecyl 3-hydroxypropyl sulfobetaine
Sulfobetaine 3-18
Stearyldimethylsulfopropylbetaine
(3-(N,N-Dimethyloctadecylammonio)propanesulfonate)
1-Octadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt
Ammonium, dimethyloctadecyl(3-sulfopropyl)-, hydroxide, inner salt
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI:
InChI=1S/C23H49NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27/h4-23H2,1-3H3
Key Properties
Melting Point
280-285 °C (decomp) @ Solvent: Acetone, Methanol
CAS Common Chemistry
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 | 419.72 g/mol | CAS Common Chemistry |
| 419.7160000000001 g/mol | RDKit | |
| 419.343315428 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])CCC[N+](C)(C)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H49NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2,3)22-20-23-28(25,26)27/h4-23H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIROHOMJLWMERM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-285 °C (decomp) @ Solvent: Acetone, Methanol | CAS Common Chemistry |
| Name | N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 6.259600000000006 | RDKit |
| Molar Refractivity | 120.56960000000011 | RDKit |
