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N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
CAS: 14933-08-5 | C17H37NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14933-08-5
Molecular Formula:
C17H37NO3S
Molecular Weight:
335.554 g/mol
Names and Synonyms:
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
DDAPS
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
N-Dodecyl-N,N-dimethylammonio-3-propanesulfonate
Dodecyldimethyl(3-sulfopropyl)ammonium hydroxide
Sulfobetain 12
α-(Dodecyldimethylammonio)-ω-propanesulfonate
3-(Dodecyldimethylammonio)-1-propanesulfonate
Dodecyldimethyl(3-sulfopropyl)ammonium hydroxide inner salt
NDA
Hartomer HB 5175
Sulfobetaine 12
3-(N-Dodecyl-N,N-dimethylammonio)-1-propanesulfonate
SB12 (quaternary compound)
Ralufon DL
SB12
SB 3-12
Zwittergent TM 12
Zwittergent TM 3-12
3-(N-Dodecyl-N,N-dimethylammonium)propane-1-sulfonic acid inner salt
ZWT 12
ZWIG 12
N-Dodecylsulfobetaine
Zwittergent 3-12
3-(Dimethyldodecylammonio)propane-1-sulfonate
3-(N,N-Dimethyl-N-dodecylammonio)propane-1-sulfonate
1-Dodecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt
Ammonium, dodecyldimethyl(3-sulfopropyl)-, hydroxide, inner salt
1-Dodecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt
Dodecyldimethylammonium propanesulfonate
C12APS
C 12APS
DSB
SB 12 (onium compound)
SB 12
3-(N,N-Dimethyl-1-dodecylammonium)propanesulfonate
3-(Dodecyldimethylammonio)propanesulfonate inner salt
N-Dodecyl-N,N-dimethyl-3-ammonium-1-propanesulfonate
Anzergent 3-12
3-(N-Lauryl-N,N-dimethylamino)propanesulfonate inner salt
3-(N,N-Dimethyl-N-laurylamino)propanesulfonic acid inner salt
DPS
ZW 3-12
N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulphonate
Laurylpropylsulfobetaine
3-(Dodecyldimethylammonio)propanesulfonate
Sulfobetaine 3-10
Dodecyldimethyl(3-sulfopropyl)ammonium inner salt
Identifiers:
SMILES:
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI:
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 335.55 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)([O-])CCC[N+](C)(C)CCCCCCCCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IZWSFJTYBVKZNK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 300-302 °C (decomp) @ Solvent: Water, Diethyl ether, Ethanol None | Legacy Database |
| cas-name | N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate None | Legacy Database |
| LogP | 3.919000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 335.554 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 335.24941504399993 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 15 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.2 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 92.86760000000008 | RDKit |
