ContaminantDB: Tiquizium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:56:09 UTC

Update Date

2016-11-09 01:15:57 UTC

Accession Number

CHEM019231

Identification

Common Name

Tiquizium bromide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thiaton	Kegg
3-(Di-2-thienylmethylene)-5-methyl-trans-quinolizidinium bromide	MeSH
HSR 902	MeSH
HSR-902	MeSH
Tiquizium bromide	MeSH

Chemical Formula

C₁₉H₂₄BrNS₂

Average Molecular Mass

410.430 g/mol

Monoisotopic Mass

409.053 g/mol

CAS Registry Number

71731-58-3

IUPAC Name

(5R,9aR)-3-[bis(thiophen-2-yl)methylidene]-5-methyl-decahydroquinolizin-5-ium bromide

Traditional Name

(5R,9aR)-3-[bis(thiophen-2-yl)methylidene]-5-methyl-octahydroquinolizin-5-ium bromide

SMILES

[Br-].[H][C@]12CCCC[N@+]1(C)CC(CC2)=C(C1=CC=CS1)C1=CC=CS1

InChI Identifier

InChI=1S/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/m1./s1

InChI Key

VKBNGRDAHSELMQ-KYSFMIDTSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizidine
Quinolizine
Piperidine
Quaternary ammonium salt
Tetraalkylammonium salt
Heteroaromatic compound
Thiophene
Azacycle
Amine
Organic salt
Organic bromide salt
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0034 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.75	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.13 m³·mol⁻¹	ChemAxon
Polarizability	37.78 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	splash10-03di-0010900000-9e6a707387de235d3ae2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0257900000-33cf2a48cda2cae93f69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-0966000000-417cb0cc3e5dd3633160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-acfd07f57df5831cf29e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-3416900000-aa5cbb0b5536391eb924	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9725000000-c59372b18972a751cbcd	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

72159

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

Tiquizium bromide (CHEM019231)

Structure for CHEM019231: Tiquizium bromide