ContaminantDB: 1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:04:13 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009398

Identification

Common Name

1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₆₀N₂O₂

Average Molecular Mass

432.778 g/mol

Monoisotopic Mass

432.465 g/mol

CAS Registry Number

111960-92-0

IUPAC Name

dibutyl({6-[dibutyl(ethyl)azaniumyl]hexyl})ethylazanium dihydroxide

Traditional Name

dibutyl({6-[dibutyl(ethyl)ammonio]hexyl})ethylazanium dihydroxide

SMILES

[OH-].[OH-].CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC

InChI Identifier

InChI=1S/C26H58N2.2H2O/c1-7-13-21-27(11-5,22-14-8-2)25-19-17-18-20-26-28(12-6,23-15-9-3)24-16-10-4;;/h7-26H2,1-6H3;2*1H2/q+2;;/p-2

InChI Key

PCEZUHYPKVRJEN-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
Tetraalkylammonium salt
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic hydroxide
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.5e-05 g/L	ALOGPS
logP	2.51	ALOGPS
logP	-0.64	ChemAxon
logS	-6.7	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	153.54 m³·mol⁻¹	ChemAxon
Polarizability	55.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-001i-0000900000-94c9a2c719349b756b80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1544900000-64e53cc5e3faa38b6559	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9666100000-460f8a261da72dc98877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-fc281c7edcc40af4c189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fhc-1714900000-698c60da3fca08bd35f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-1902000000-bf7517fa2040ba515f53	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

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

1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide (CHEM009398)

Structure for CHEM009398: 1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide