ContaminantDB: Oxapium iodide

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:03:02 UTC

Update Date

2016-11-09 01:15:58 UTC

Accession Number

CHEM019359

Identification

Common Name

Oxapium iodide

Class

Small Molecule

Description

Oxapium iodide (ciclonium or cyclonium, trade name Oxaperan) is an antispasmodic indicated for the treatment of gastritis, gastroduodenal ulcer, enteritis, and other conditions. It is marketed in South Korea by Dongsung Pharmaceuticals.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Espalexan	Kegg
2-Cyclohexyl-R-2-phenyl-t-4-piperidinomethyl-1,3-dioxolan methiodide	MeSH
Cyclonium bromide	MeSH
2-Cyclohexyl-R-2-phenyl-c-4-piperidinomethyl-1,3-dioxolan methiodide	MeSH
Cyclonium iodide	MeSH
Cyclonium	MeSH
Oxapium iodide	MeSH

Chemical Formula

C₂₂H₃₄INO₂

Average Molecular Mass

471.423 g/mol

Monoisotopic Mass

471.163 g/mol

CAS Registry Number

6577-41-9

IUPAC Name

1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium iodide

Traditional Name

1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium iodide

SMILES

[I-].C[N+]1(CC2COC(O2)(C2CCCCC2)C2=CC=CC=C2)CCCCC1

InChI Identifier

InChI=1S/C22H34NO2.HI/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3;1H/q+1;/p-1

InChI Key

YHEWVHONOOWLMW-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Monocyclic benzene moiety
Piperidine
Benzenoid
Meta-dioxolane
Tetraalkylammonium salt
Quaternary ammonium salt
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic salt
Organic iodide salt
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
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	1.4e-05 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.96	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.09 m³·mol⁻¹	ChemAxon
Polarizability	40.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1121900000-d7cf0550629db3980b4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-3940200000-f99dc1f365e515729fa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w29-9520300000-301f663829351f7a7143	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0072900000-c86a70aada5a2e26bb95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-0091000000-769245b8cc73689cfcf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0550-0292000000-53bcace4378673914f90	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

Not Available

HMDB ID

Not Available

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

Oxapium iodide

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

168884

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

Oxapium iodide (CHEM019359)

Structure for CHEM019359: Oxapium iodide