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Dequalinium chloride

CAT: 0063-32481998-5gSize: 5 gDry Ice: NoHazardous: No
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CAT#:0063-32481998-5gSize:5 g
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CAS Number
522-51-0
Molecular Formula
C30H40Cl2N4
Molecular Weight
527.57
Formulation
C30H40Cl2N4

Chemical Information

Dequalinium Chloride

Dequalinium chloride is an organic chloride salt that is the dichloride salt of dequalinium. It has a role as an antineoplastic agent, an antifungal agent, a mitochondrial NADH:ubiquinone reductase inhibitor and an antiseptic drug. It contains a dequalinium.

CAS Number522-51-0
PubChem CID10649
IUPAC Name1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine dichloride
Molecular FormulaC30H40Cl2N4
Molecular Weight527.6
Topological Polar Surface Area59.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity532
SMILES
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[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
InChIKey
LTNZEXKYNRNOGT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dequalinium Chloride
CAS: 522-51-0
CID: 10649
Formula: C30H40Cl2N4
MW: 527.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass526.2630027
Monoisotopic Mass526.2630027
Topological Polar Surface Area59.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity532
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS577530Dequalinium chloride
HY-B0567-01Dequalinium (Chloride)
TMIH-0183-01Dequalinium Chloride-d4
HY-B0567R-01Dequalinium (Chloride) (Standard)
RM-D171231-01Dequalinium Chloride Impurity 31
RM-D171221-01Dequalinium Chloride Impurity 21
RM-D171213-01Dequalinium Chloride Impurity 13
RM-D171225-01Dequalinium Chloride Impurity 25
RM-D171229-01Dequalinium Chloride Impurity 29
RM-D171232-01Dequalinium Chloride Impurity 32

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