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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
Names and Synonyms:
Dequalinium Chloride
Quinolinium, 1,1′-(1,10-decanediyl)bis[4-amino-2-methyl-, chloride (1:2)
Quinaldinium, 1,1′-decamethylenebis[4-amino-, dichloride
Quinolinium, 1,1′-(1,10-decanediyl)bis[4-amino-2-methyl-, dichloride
1,1′-Decamethylenebis[4-aminoquinaldinium chloride]
BAQD 10
Decamethylenebis[4-aminoquinaldinium chloride]
Dequadin chloride
Dequalinium chloride
Sorot
Decamine
Efisol
Dekamin
Evazol
Dekadin
Dequavagyn
Grocreme
Dequavet
Polycidine
Decamine (pharmaceutical)
Ivazil
Sanoral
Sentril
Oralgol
Rumilet
Dequadin
Labosept
Dequacets
Fluomycin N
BADQ 10
Dekamiln
Eriosept
Decatylen
Phylletten
Optipect
Dequafungen
LDN 0096422
NSC 166454
Fluomizin
Identifiers:
SMILES:
Cc1cc(=N)c2ccccc2n1CCCCCCCCCCn1c(C)cc(=N)c2ccccc21.Cl.Cl
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
Key Properties
Melting Point
326 °C (decomp)
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 | 527.58 g/mol | CAS Common Chemistry |
| 527.5840000000002 g/mol | RDKit | |
| 526.2630026400001 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 156.49139999999974 | RDKit |
