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Octenidine Dihydrochloride

CAT: 0013-GTR19173423Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19173423Size:1 g
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Description
Octenidine is a synthetic antimicrobial compound used in research. It is applied in studies of topical antiseptics, biofilm disruption, and wound healing models, with utility in both in vitro microbiological assays and in vivo preclinical infection research.
CAS Number
70775-75-6
Product Name Alternative
Bacterial, Antibiotic, Inhibitor, inhibit, Octenidine, Octenidine Dihydrochloride
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery
Purity
99.11% (May vary between batches)
Solubility
DMSO:9.62 mg/mL (15.42 mM) ; H2O:50 mg/mL (80.15 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (1.6 mM)
Smiles
[Cl-].[Cl-].CCCCCCCCNc1cc[n+] (CCCCCCCCCC[n+]2ccc (NCCCCCCCC) cc2) cc1
Molecular Formula
C36H64Cl2N4
Molecular Weight
623.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Octenidine Hydrochloride

See also: Octenidine (has active moiety).

CAS Number70775-75-6
PubChem CID51166
IUPAC NameN-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride
Molecular FormulaC36H64Cl2N4
Molecular Weight623.8
Topological Polar Surface Area31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count25
Heavy Atom Count42
Formal Charge0
Complexity691
SMILES
CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.Cl.Cl
InChI
InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
InChIKey
SMGTYJPMKXNQFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Octenidine Hydrochloride
CAS: 70775-75-6
CID: 51166
Formula: C36H64Cl2N4
MW: 623.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count25
Exact Mass622.4508034
Monoisotopic Mass622.4508034
Topological Polar Surface Area31.2 Ų
Heavy Atom Count42
Formal Charge0
Complexity691
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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