Back to Search
Molecule
N-Hexadecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
CAS: 2281-11-0 · C21H45NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2281-11-0
- Molecular Formula
- C21H45NO3S
- Molecular Mass
- 391.66 g/mol
Identifiers
CAS Registry Number
2281-11-0
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI Key
TUBRCQBRKJXJEA-UHFFFAOYSA-N
InChI
InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3
Names and Synonyms
- N-Hexadecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate Systematic Name
- 1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt Synonym
- Ammonium, hexadecyldimethyl(3-sulfopropyl)-, hydroxide, inner salt Synonym
- 1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt Synonym
- Hexadecyldimethyl(3-sulfopropyl)ammonium hydroxide, inner salt Synonym
- 3-(N-Hexadecyl-N,N-dimethylammonio)propane-1-sulfonate Synonym
- 3-(N,N-Dimethyl-N-hexadecylammonio)propane-1-sulfonate Synonym
- 3-(Hexadecyldimethylammonium)-1-sulfopropane betaine Synonym
- 3-(Dimethylhexadecylammonio)propanesulfonate Synonym
- 3-(Hexadecyldimethylammonio)propanesulfonate Synonym
- 3-(Hexadecyldimethylammonio)propane-1-sulfonate Synonym
- Zwittergent 3-16 Synonym
- SB 3-16 Synonym
- SB16 Synonym
- N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate Synonym
- 3-[N-(Hexadecyl)-N,N-dimethylamino]propane-1-sulfonate Synonym
- 3-(N,N-Dimethylpalmitylammonium)propanesulfonate Synonym
- Sulfobetaine 16 Synonym
- NSC 628322 Synonym
- 3-Cetyldimethylammonium-1-propanesulfonate Synonym
- HPS Synonym
- 3-(N,N-Dimethylpalmitylammonio)propanesulfonate inner salt Synonym
- PAPS Synonym
- DPAPS Synonym
- 3-(N,N-Dimethylpalmitylammonio)propanesulfonate Synonym
- C 16APS Synonym
- C16APS Synonym
- N-Palmityl sulfobetaine Synonym
- Sulfobetaine 3-16 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.66 g/mol | CAS Common Chemistry |
| 391.66200000000015 g/mol | RDKit | |
| 391.662 g/mol | RDKit | |
| 391.655 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])CCC[N+](C)(C)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TUBRCQBRKJXJEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 5.479400000000005 | RDKit |
| 5.4794 | RDKit | |
| Molar Refractivity | 111.3356000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 391.3120153 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 391.66 g/mol. Edit any field — others recompute live.
