ContaminantDB: Hexafluorenium dibromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:40:11 UTC

Update Date

2016-11-09 01:16:06 UTC

Accession Number

CHEM019975

Identification

Common Name

Hexafluorenium dibromide

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexafluronium bromide	Kegg
Mylaxen	Kegg
Hexafluorenium dibromide salt	MeSH
Hexafluorenium	MeSH
Hexamethylenebis(fluoren-9-yldimethylammonium) dibromide	MeSH

Chemical Formula

C₃₆H₄₂Br₂N₂

Average Molecular Mass

662.540 g/mol

Monoisotopic Mass

660.171 g/mol

CAS Registry Number

317-52-2

IUPAC Name

N-{6-[(9H-fluoren-9-yl)dimethylazaniumyl]hexyl}-N,N-dimethyl-9H-fluoren-9-aminium dibromide

Traditional Name

N-[6-(9H-fluoren-9-yldimethylammonio)hexyl]-N,N-dimethyl-9H-fluoren-9-aminium dibromide

SMILES

[Br-].[Br-].C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C2=CC=CC=C12)C1C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2

InChI Key

WDEFPRUEZRUYNW-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexamethonium compounds. These are organic compounds containing a N,N,N,N',N',N'-hexamethylhexane-1,6-diaminium moiety.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Hexamethonium compounds

Alternative Parents

Substituents

Hexamethonium
Fluorene
Aralkylamine
Benzenoid
Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic bromide salt
Organic salt
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.5e-06 g/L	ALOGPS
logP	1.17	ALOGPS
logP	-0.28	ChemAxon
logS	-8.6	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.49 m³·mol⁻¹	ChemAxon
Polarizability	62.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0011009000-f47abbea8248d2a1ef33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1093001000-033debff60631e63eadd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1193000000-f80128c88f48852efb1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000009000-9f193728e38398164aac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap0-0067109000-429abdda6cf94d94c9f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-0079000000-71c66b0254a133dc258a	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

DBSALT000566

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

9434

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

Hexafluorenium dibromide (CHEM019975)

Structure for CHEM019975: Hexafluorenium dibromide