ContaminantDB: (2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:22 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042632

Identification

Common Name

(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N,N-Tetramethylcystamine dihydrochloride	MeSH
N,N-Tetramethylcystamine	MeSH

Chemical Formula

C₈H₂₀N₂S₂

Average Molecular Mass

208.380 g/mol

Monoisotopic Mass

208.107 g/mol

CAS Registry Number

1072-11-3

IUPAC Name

(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

Traditional Name

(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine

SMILES

CN(C)CCSSCCN(C)C

InChI Identifier

InChI=1S/C8H20N2S2/c1-9(2)5-7-11-12-8-6-10(3)4/h5-8H2,1-4H3

InChI Key

BAEWLQWSDPXZDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Dialkyldisulfide
Tertiary aliphatic amine
Organic disulfide
Sulfenyl compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
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	4.46 g/L	ALOGPS
logP	1.48	ALOGPS
logP	0.88	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	8.72	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	63.35 m³·mol⁻¹	ChemAxon
Polarizability	24.8 Å³	ChemAxon
Number of Rings	0	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	splash10-0a4i-3290000000-68ad59f0d5a9b33bd32e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi0-9850000000-b243e7165f1307a2eea5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9100000000-c789f17190b962a433f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-3890000000-d1e3acc53956b1e4c62c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1910000000-7abeee234f4d1e0bd4e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9800000000-8354aef539a16b33fb44	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

28485

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

(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine (CHEM042632)

Structure for CHEM042632: (2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)dimethylamine