Back to Search
Molecule
1-Propanaminium, N,N-Dimethyl-N-[3-[(2-Methyl-1-Oxo-2-Propen-1-Yl)Amino]Propyl]-3-Sulfo-, Inner Salt
CAS: 5205-95-8 · C12H24N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5205-95-8
- Molecular Formula
- C12H24N2O4S
- Molecular Mass
- 292.40 g/mol
Identifiers
CAS Registry Number
5205-95-8
SMILES
C=C(C)C(O)=NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI Key
OIETYYKGJGVJFT-UHFFFAOYSA-N
InChI
InChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18)
Names and Synonyms
- 1-Propanaminium, N,N-Dimethyl-N-[3-[(2-Methyl-1-Oxo-2-Propen-1-Yl)Amino]Propyl]-3-Sulfo-, Inner Salt Systematic Name
- 1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]propyl]-3-sulfo-, inner salt Synonym
- Ammonium, (3-methacrylamidopropyl)dimethyl(3-sulfopropyl)-, hydroxide, inner salt Synonym
- 1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propenyl)amino]propyl]-3-sulfo-, hydroxide, inner salt Synonym
- (3-Methacrylamidopropyl)dimethyl(3-sulfopropyl)ammonium hydroxide, inner salt Synonym
- 1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propenyl)amino]propyl]-3-sulfo-, inner salt Synonym
- 3-[N,N-Dimethyl-N-(methacrylamidopropyl)ammonium]propanesulfonate Synonym
- N,N-Dimethyl-N-methacrylamidopropyl-N-(3-sulfopropyl)ammonium betaine Synonym
- N,N-Dimethyl-N-(3-methacrylamidopropyl)-N-(3-sulfopropyl)ammonium betaine Synonym
- SPP Synonym
- Ralu Mer SPP Synonym
- 3-(Methacryloylamino)propyldimethyl(3-sulfopropyl)ammonium hydroxide inner salt Synonym
- 3-[N-(3-Methacrylamidoylpropyl)-N,N-dimethyl]ammoniopropanesulfonate Synonym
- 3-[(3-Methacrylamidopropyl)dimethylammonio]propane-1-sulfonate Synonym
- [3-(Methacrylamido)propyl]dimethyl(3-sulfopropyl)ammonium inner salt Synonym
- 3-(Methacryloylaminopropyl)dimethyl(3-sulfopropyl)ammonium inner salt Synonym
- N-Methacryloylaminopropyl-N,N-dimethylammoniumpropyl-α-sulfoxybetaine Synonym
- 3-Sulfopropyldimethyl-3-methacrylamidopropylammonium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.40 g/mol | CAS Common Chemistry |
| 292.401 g/mol | RDKit | |
| 292.394 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=OIETYYKGJGVJFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]propyl]-3-sulfo-, inner salt | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.79 Ų | RDKit |
| LogP | 0.9208000000000003 | RDKit |
| 0.9208 | RDKit | |
| Molar Refractivity | 75.38540000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 292.14567824799997 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 = 292.40 g/mol. Edit any field — others recompute live.
