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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
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Basic Information
CAS Registry Number:
5205-95-8
Molecular Formula:
C12H24N2O4S
Molecular Mass:
292.40 g/mol
Names and Synonyms:
1-Propanaminium, N,N-Dimethyl-N-[3-[(2-Methyl-1-Oxo-2-Propen-1-Yl)Amino]Propyl]-3-Sulfo-, Inner Salt
1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]propyl]-3-sulfo-, inner salt
Ammonium, (3-methacrylamidopropyl)dimethyl(3-sulfopropyl)-, hydroxide, inner salt
1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propenyl)amino]propyl]-3-sulfo-, hydroxide, inner salt
(3-Methacrylamidopropyl)dimethyl(3-sulfopropyl)ammonium hydroxide, inner salt
1-Propanaminium, N,N-dimethyl-N-[3-[(2-methyl-1-oxo-2-propenyl)amino]propyl]-3-sulfo-, inner salt
3-[N,N-Dimethyl-N-(methacrylamidopropyl)ammonium]propanesulfonate
N,N-Dimethyl-N-methacrylamidopropyl-N-(3-sulfopropyl)ammonium betaine
N,N-Dimethyl-N-(3-methacrylamidopropyl)-N-(3-sulfopropyl)ammonium betaine
SPP
Ralu Mer SPP
3-(Methacryloylamino)propyldimethyl(3-sulfopropyl)ammonium hydroxide inner salt
3-[N-(3-Methacrylamidoylpropyl)-N,N-dimethyl]ammoniopropanesulfonate
3-[(3-Methacrylamidopropyl)dimethylammonio]propane-1-sulfonate
[3-(Methacrylamido)propyl]dimethyl(3-sulfopropyl)ammonium inner salt
3-(Methacryloylaminopropyl)dimethyl(3-sulfopropyl)ammonium inner salt
N-Methacryloylaminopropyl-N,N-dimethylammoniumpropyl-α-sulfoxybetaine
3-Sulfopropyldimethyl-3-methacrylamidopropylammonium
Identifiers:
SMILES:
C=C(C)C(O)=NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
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)
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 | 292.40 g/mol | CAS Common Chemistry |
| 292.401 g/mol | RDKit | |
| 292.14567824799997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 75.38540000000005 | RDKit |
