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Octenidine Dihydrochloride

CAT: 0572-TRC-O239150-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-O239150-1GSize:1 g
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CAS Number
70775-75-6
Synonyms
1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, hydrochloride (1:2); 1-Octanamine, N,N'-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, dihydrochloride (9CI); Neo Kodan; Octeniderm; Octenidine dihydrochloride; Octenidine hydrochloride; Octenilin; Win 41464-2
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[Cl-].[Cl-].CCCCCCCCNc1cc[n+](CCCCCCCCCC[n+]2ccc(NCCCCCCCC)cc2)cc1
Molecular Formula
C36 H64 N4 . 2 Cl
Molecular Weight
623.83
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
Additionnal Information
IUPAC name: N-octyl-1-[10-[4-(octylamino)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-amine;dichloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

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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