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Molecule
Benzododecinium Bromide
CAS: 7281-04-1 · C21H38BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7281-04-1
- Molecular Formula
- C21H38BrN
- Molecular Mass
- 384.45 g/mol
Identifiers
CAS Registry Number
7281-04-1
SMILES
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]
InChI Key
KHSLHYAUZSPBIU-UHFFFAOYSA-M
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
Names and Synonyms
- Benzododecinium Bromide Synonym
- Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide (1:1) Synonym
- Ammonium, benzyldodecyldimethyl-, bromide Synonym
- Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide Synonym
- Benzyldodecyldimethylammonium bromide Synonym
- Dimethyllaurylbenzylammonium bromide Synonym
- Sterinol Synonym
- Dodecylbenzyldimethylammonium bromide Synonym
- Dimethylbenzyllaurylammonium bromide Synonym
- Dodecyldimethylbenzylammonium bromide Synonym
- Benzyllauryldimethylammonium bromide Synonym
- Dimethylbenzyldodecylammonium bromide Synonym
- Amonyl BR 1244 Synonym
- Lauryldimethylbenzylammonium bromide Synonym
- Sinnoquat BL 80 Synonym
- Sinnoquat BL 95 Synonym
- Benzododecinium bromide Synonym
- N-Benzyl-N,N-dimethyl-N-dodecylammonium bromide Synonym
- Bacfor BL Synonym
- Benzyldimethyldodecylammonium bromide Synonym
- Cequartyl 50 Synonym
- AACL 6 Synonym
- Dimethyldodecylbenzylammonium bromide Synonym
- N,N-Dimethyl-N-benzyldodecylammonium bromide Synonym
- Benzyldimethyllaurylammonium bromide Synonym
- N,N-Dimethyl-N-dodecylbenzylammonium bromide Synonym
- Xinjieermie Synonym
- Lauralkonium bromide Synonym
- Benzalkonium bromide(C12) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.45 g/mol | CAS Common Chemistry |
| 384.44599999999997 g/mol | RDKit | |
| 384.446 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 |
| 3.1879 | RDKit | |
| Molar Refractivity | 98.96540000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 383.21876231600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 384.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H38BrN.
