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Octenidine dihydrochloride

CAT: 0862-GP2536-10gSize: 10 gDry Ice: NoHazardous: No
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CAT#:0862-GP2536-10gSize:10 g
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CAS Number
70775-75-6
EC Number
274-861-8
MDL Number
MFCD01938808
HS Code
2933399990
Purity
98.00%
Molecular Formula
C36H62N4 · 2HCl
Molecular Weight
623.83
Storage Conditions
+20°C
Hazardous Class
Not hazardous

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
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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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Alternative Products

CatalogName
C10631-25mgOctenidine Dihydrochloride
C6432-200Octenidine (dihydrochloride)
HY-B2170AR-01Octenidine (dihydrochloride) (Standard)
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GTR19211478-01Octenidine saccharin

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