ContaminantDB: Substituted bis(cyclopentadienyl)zirconium dichloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:51:40 UTC

Update Date

2016-11-09 01:13:51 UTC

Accession Number

CHEM008748

Identification

Common Name

Substituted bis(cyclopentadienyl)zirconium dichloride

Class

Small Molecule

Description

An organic chloride salt that is the dichloride salt of dequalinium.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium) dichloride	ChEBI
1,1'-Decamethylenebis(4-aminoquinaldinium chloride)	ChEBI
Chlorure de dequalinium	ChEBI
Cloruro de decalinio	ChEBI
Decamethylenebis(4-aminoquinaldinium chloride)	ChEBI
Dequalinii chloridum	ChEBI
Dequalinium dichloride	ChEBI
Nordman	Kegg
Dequalinium diiodide	MeSH
Labosept	MeSH
Diiodide, dequalinium	MeSH
Dynexan-MHP	MeSH
Maltyl	MeSH
Dequalinium acetate	MeSH
Dequalinium	MeSH
Dequalinium dibromide	MeSH
Dichloride, dequalinium	MeSH
Evazol	MeSH
Gurgellösung ratiopharm	MeSH
Solvidont	MeSH
Dequalinium diundecenoate	MeSH
Diacetate, dequalinium	MeSH
Dynexan MHP	MeSH
Dibromide, dequalinium	MeSH
Gargilon	MeSH
Acetate, dequalinium	MeSH
Decamine	MeSH
Chloride, dequalinium	MeSH
Dequalinium di-10-undecenoate	MeSH
Fluomycin	MeSH
Di-10-undecenoate, dequalinium	MeSH
Dequalinium diacetate	MeSH
Diundecenoate, dequalinium	MeSH
Dequadin	MeSH
Gurgellösung-ratiopharm	MeSH
Sorot	MeSH
Allen and hanburys brand OF dequalinium chloride	MeSH
Inibsa brand OF dequalinium chloride	MeSH
Dequalinium chloride	MeSH
LAB brand OF dequalinium chloride	MeSH
Nourypharma brand OF dequalinium chloride	MeSH
Merckle brand OF dequalinium chloride	MeSH
Vemedia brand OF dequalinium chloride	MeSH
Boots brand OF dequalinium chloride	MeSH
Ravensberg brand OF dequalinium chloride	MeSH
Wellspring brand OF dequalinium chloride	MeSH
Ratiopharm brand OF dequalinium chloride	MeSH

Chemical Formula

C₃₀H₄₀Cl₂N₄

Average Molecular Mass

527.580 g/mol

Monoisotopic Mass

526.263 g/mol

CAS Registry Number

131830

IUPAC Name

1-[10-(4-imino-2-methyl-1,4-dihydroquinolin-1-yl)decyl]-2-methyl-1,4-dihydroquinolin-4-imine dihydrochloride

Traditional Name

1-[10-(4-imino-2-methylquinolin-1-yl)decyl]-2-methylquinolin-4-imine dihydrochloride

SMILES

Cl.Cl.CC1=CC(=N)C2=CC=CC=C2N1CCCCCCCCCCN1C(C)=CC(=N)C2=CC=CC=C12

InChI Identifier

InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H

InChI Key

LTNZEXKYNRNOGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Aminopyridine
Methylpyridine
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
Azacycle
Amine
Organic salt
Organic chloride salt
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic chloride salt (CHEBI:31466 )

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	0.0036 g/L	ALOGPS
logP	5.82	ALOGPS
logP	7.07	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	12.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.18 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.24 m³·mol⁻¹	ChemAxon
Polarizability	55.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-ce0fd2e5891fcbe69659	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-ce0fd2e5891fcbe69659	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000090000-ce0fd2e5891fcbe69659	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-54d6fb7d2fd6be4169ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000090000-54d6fb7d2fd6be4169ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000090000-54d6fb7d2fd6be4169ed	Spectrum