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Diallyldimethylammonium Chloride
CAS: 7398-69-8 | C8H16ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7398-69-8
Molecular Formula:
C8H16ClN
Molecular Mass:
161.68 g/mol
Names and Synonyms:
Diallyldimethylammonium Chloride
2-Propen-1-aminium, N,N-dimethyl-N-2-propen-1-yl-, chloride (1:1)
DADMAC
Ammonium, diallyldimethyl-, chloride
2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride
Diallyldimethylammonium chloride
Dimethyldiallylammonium chloride
N,N-Diallyl-N,N-dimethylammonium chloride
C 1615
Nalco 7544
C 1615M-BR 30
M-DADMAC
Nalco TX 13645
LYFM 205-65
Newfrontier C 1615
Hercules D 1259
D 1259
AG Fix M 80
FC 704
Flocryl 4007Q
Identifiers:
SMILES:
C=CC[N+](C)(C)CC=C.[Cl-]
InChI:
InChI=1S/C8H16N.ClH/c1-5-7-9(3,4)8-6-2;/h5-6H,1-2,7-8H2,3-4H3;1H/q+1;/p-1
Key Properties
Melting Point
164-167 °C
CAS Common Chemistry
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 | 161.68 g/mol | CAS Common Chemistry |
| 161.676 g/mol | RDKit | |
| 161.097127192 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C=CC[N+](C)(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N.ClH/c1-5-7-9(3,4)8-6-2;/h5-6H,1-2,7-8H2,3-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GQOKIYDTHHZSCJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 164-167 °C | CAS Common Chemistry |
| Name | Diallyldimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.5611999999999977 | RDKit |
| Molar Refractivity | 42.23640000000001 | RDKit |
