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Molecule
N-Octadecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
CAS: 13177-41-8 · C23H49NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13177-41-8
- Molecular Formula
- C23H49NO3S
- Molecular Mass
- 419.72 g/mol
Identifiers
CAS Registry Number
13177-41-8
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI Key
DIROHOMJLWMERM-UHFFFAOYSA-N
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
Names and Synonyms
- N-Octadecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate Systematic Name
- 1-Octadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt Synonym
- Dimethyloctadecyl(3-sulfopropyl)ammonium hydroxide, inner salt Synonym
- N-(Stearylamino)sulfobetaine Synonym
- 3-(N-Octadecyl-N,N-dimethylammonio)propane-1-sulfonate Synonym
- 3-(N,N-Dimethyl-N-octadecylammonio)propane-1-sulfonate Synonym
- 3-(Octadecyldimethylammonio)-1-propanesulfonate Synonym
- N-Stearyl-N,N-dimethyl-N-(3-sulfopropyl)ammonium betaine Synonym
- N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate Synonym
- SB 3-18 Synonym
- SB18 Synonym
- Sulfobetaine 18 Synonym
- 3-(N,N-Dimethylstearylammonio)propanesulfonate Synonym
- 3-(Dimethyloctadecylammonio)propanesulfonate Synonym
- 3-(N,N-Dimethyloctadecylammonio)propanesulfonate Synonym
- Octadecyl 3-hydroxypropyl sulfobetaine Synonym
- Sulfobetaine 3-18 Synonym
- Stearyldimethylsulfopropylbetaine Synonym
- (3-(N,N-Dimethyloctadecylammonio)propanesulfonate) Synonym
- 1-Octadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-, inner salt Synonym
- Ammonium, dimethyloctadecyl(3-sulfopropyl)-, hydroxide, inner salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.72 g/mol | CAS Common Chemistry |
| 419.7160000000001 g/mol | RDKit | |
| 419.716 g/mol | RDKit | |
| 419.709 g/mol | chempirical lib | |
| 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 |
| 6.2596 | RDKit | |
| Molar Refractivity | 120.56960000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 419.343315428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 419.72 g/mol. Edit any field — others recompute live.
