Back to Search
Molecule
Dequalinium Chloride
CAS: 522-51-0 · C30H40Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 522-51-0
- Molecular Formula
- C30H40Cl2N4
- Molecular Mass
- 527.58 g/mol
Identifiers
CAS Registry Number
522-51-0
SMILES
Cc1cc(=N)c2ccccc2n1CCCCCCCCCCn1c(C)cc(=N)c2ccccc21.Cl.Cl
InChI Key
LTNZEXKYNRNOGT-UHFFFAOYSA-N
InChI
InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H
Names and Synonyms
- Dequalinium Chloride Common Name
- Quinolinium, 1,1′-(1,10-decanediyl)bis[4-amino-2-methyl-, chloride (1:2) Synonym
- Quinaldinium, 1,1′-decamethylenebis[4-amino-, dichloride Synonym
- Quinolinium, 1,1′-(1,10-decanediyl)bis[4-amino-2-methyl-, dichloride Synonym
- 1,1′-Decamethylenebis[4-aminoquinaldinium chloride] Synonym
- BAQD 10 Synonym
- Decamethylenebis[4-aminoquinaldinium chloride] Synonym
- Dequadin chloride Synonym
- Dequalinium chloride Synonym
- Sorot Synonym
- Decamine Synonym
- Efisol Synonym
- Dekamin Synonym
- Evazol Synonym
- Dekadin Synonym
- Dequavagyn Synonym
- Grocreme Synonym
- Dequavet Synonym
- Polycidine Synonym
- Decamine (pharmaceutical) Synonym
- Ivazil Synonym
- Sanoral Synonym
- Sentril Synonym
- Oralgol Synonym
- Rumilet Synonym
- Dequadin Synonym
- Labosept Synonym
- Dequacets Synonym
- Fluomycin N Synonym
- BADQ 10 Synonym
- Dekamiln Synonym
- Eriosept Synonym
- Decatylen Synonym
- Phylletten Synonym
- Optipect Synonym
- Dequafungen Synonym
- LDN 0096422 Synonym
- NSC 166454 Synonym
- Fluomizin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.58 g/mol | CAS Common Chemistry |
| 527.5840000000002 g/mol | RDKit | |
| 527.584 g/mol | RDKit | |
| 527.578 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].NC1=CC(=[N+](C=2C=CC=CC12)CCCCCCCCCC[N+]=3C=4C=CC=CC4C(N)=CC3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LTNZEXKYNRNOGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 326 °C (decomp) | CAS Common Chemistry |
| Name | Dequalinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 57.56 Ų | RDKit |
| LogP | 7.836380000000004 | RDKit |
| 7.8364 | RDKit | |
| 7.7 | chempirical lib | |
| Molar Refractivity | 156.49139999999974 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 526.2630026400001 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 = 527.58 g/mol. Edit any field — others recompute live.
