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Benzododecinium Bromide
CAS: 7281-04-1 | C21H38BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7281-04-1
Molecular Formula:
C21H38BrN
Molecular Mass:
384.45 g/mol
Names and Synonyms:
Benzododecinium Bromide
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide (1:1)
Ammonium, benzyldodecyldimethyl-, bromide
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide
Benzyldodecyldimethylammonium bromide
Dimethyllaurylbenzylammonium bromide
Sterinol
Dodecylbenzyldimethylammonium bromide
Dimethylbenzyllaurylammonium bromide
Dodecyldimethylbenzylammonium bromide
Benzyllauryldimethylammonium bromide
Dimethylbenzyldodecylammonium bromide
Amonyl BR 1244
Lauryldimethylbenzylammonium bromide
Sinnoquat BL 80
Sinnoquat BL 95
Benzododecinium bromide
N-Benzyl-N,N-dimethyl-N-dodecylammonium bromide
Bacfor BL
Benzyldimethyldodecylammonium bromide
Cequartyl 50
AACL 6
Dimethyldodecylbenzylammonium bromide
N,N-Dimethyl-N-benzyldodecylammonium bromide
Benzyldimethyllaurylammonium bromide
N,N-Dimethyl-N-dodecylbenzylammonium bromide
Xinjieermie
Lauralkonium bromide
Benzalkonium bromide(C12)
Identifiers:
SMILES:
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]
InChI:
InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
38-43 °C @ Solvent: Acetone
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 | 384.45 g/mol | CAS Common Chemistry |
| 384.44599999999997 g/mol | RDKit | |
| 383.21876231600004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzododecinium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KHSLHYAUZSPBIU-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 38-43 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Benzyldimethyldodecylammonium bromide | CAS Common Chemistry |
| Benzododecinium bromide | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1879000000000017 | RDKit |
| Molar Refractivity | 98.96540000000009 | RDKit |
