Back to Search
Molecule
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
Identifiers
CAS Registry Number
7398-69-8
SMILES
C=CC[N+](C)(C)CC=C.[Cl-]
InChI Key
GQOKIYDTHHZSCJ-UHFFFAOYSA-M
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
Names and Synonyms
- Diallyldimethylammonium Chloride Synonym
- 2-Propen-1-aminium, N,N-dimethyl-N-2-propen-1-yl-, chloride (1:1) Synonym
- DADMAC Synonym
- Ammonium, diallyldimethyl-, chloride Synonym
- 2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride Synonym
- Diallyldimethylammonium chloride Synonym
- Dimethyldiallylammonium chloride Synonym
- N,N-Diallyl-N,N-dimethylammonium chloride Synonym
- C 1615 Synonym
- Nalco 7544 Synonym
- C 1615M-BR 30 Synonym
- M-DADMAC Synonym
- Nalco TX 13645 Synonym
- LYFM 205-65 Synonym
- Newfrontier C 1615 Synonym
- Hercules D 1259 Synonym
- D 1259 Synonym
- AG Fix M 80 Synonym
- FC 704 Synonym
- Flocryl 4007Q Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.68 g/mol | CAS Common Chemistry |
| 161.676 g/mol | RDKit | |
| 161.673 g/mol | chempirical lib | |
| 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 |
| -1.5612 | RDKit | |
| Molar Refractivity | 42.23640000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 161.097127192 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 = 161.68 g/mol. Edit any field — others recompute live.
