ContaminantDB: OCTENIDINE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:58:51 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043496

Identification

Common Name

OCTENIDINE

Class

Small Molecule

Description

Octenidine is under investigation in clinical trial NCT02697162 (Antiseptic-coated Intermittent Urinary Catheter).

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octeniderm	MeSH
N,N'-(1,10-decanediyldi-1-(4H)-pyridinyl-4-ylidene)bis-(1-octamine) dihydrochloride	MeSH
Octenidine hydrochloride	MeSH
Octenisept	MeSH
Octenidol	MeSH

Chemical Formula

C₃₆H₆₂N₄

Average Molecular Mass

550.920 g/mol

Monoisotopic Mass

550.497 g/mol

CAS Registry Number

71251-02-0

IUPAC Name

N-(1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-ylidene)octan-1-amine

Traditional Name

N-(1-{10-[4-(octylimino)pyridin-1-yl]decyl}pyridin-4-ylidene)octan-1-amine

SMILES

CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(C=C2)=NCCCCCCCC)C=C1

InChI Identifier

InChI=1S/C36H62N4/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

InChI Key

ZVXNYZWXUADSRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridines

Alternative Parents

Substituents

Dihydropyridine
Heteroaromatic compound
Secondary ketimine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	8.23	ALOGPS
logP	11.06	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	31.2 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	179.43 m³·mol⁻¹	ChemAxon
Polarizability	75.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0201190000-097785a0f34668faebb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3962520000-486a88f5ecb9a160bd1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02tc-9383300000-5f1fda7745713635d793	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000290000-a6190ba748f2cc9b74de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-2171690000-0805ba27d3ac420b4c09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-9762100000-9c6f613a2bc402d0b0ae	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12624

HMDB ID

HMDB0255907

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Octenidine dihydrochloride

Chemspider ID

46371

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

OCTENIDINE (CHEM043496)

Structure for CHEM043496: OCTENIDINE