ContaminantDB: Bethanidine sulfate (2:1)

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:39:55 UTC

Update Date

2016-11-09 01:16:06 UTC

Accession Number

CHEM019970

Identification

Common Name

Bethanidine sulfate (2:1)

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Benzyl-2,3-dimethylguanidine sulfate	ChEBI
1-Benzyl-2,3-dimethylguanidinium sulfate	ChEBI
N,N'-dimethyl-n''-(phenylmethyl)guanidine sulfate (2:1)	ChEBI
N-Benzyl-n',n''-dimethylguanidine sulfate	ChEBI
Regulin	ChEBI
Tenathan	ChEBI
1-Benzyl-2,3-dimethylguanidine sulfuric acid	Generator
1-Benzyl-2,3-dimethylguanidine sulphate	Generator
1-Benzyl-2,3-dimethylguanidine sulphuric acid	Generator
1-Benzyl-2,3-dimethylguanidinium sulfuric acid	Generator
1-Benzyl-2,3-dimethylguanidinium sulphate	Generator
1-Benzyl-2,3-dimethylguanidinium sulphuric acid	Generator
N,N'-dimethyl-n''-(phenylmethyl)guanidine sulfuric acid (2:1)	Generator
N,N'-dimethyl-n''-(phenylmethyl)guanidine sulphate (2:1)	Generator
N,N'-dimethyl-n''-(phenylmethyl)guanidine sulphuric acid (2:1)	Generator
N-Benzyl-n',n''-dimethylguanidine sulfuric acid	Generator
N-Benzyl-n',n''-dimethylguanidine sulphate	Generator
N-Benzyl-n',n''-dimethylguanidine sulphuric acid	Generator
Bethanidine sulfuric acid	Generator
Bethanidine sulphate	Generator
Bethanidine sulphuric acid	Generator
Betanidine	MeSH
Bethanidine	MeSH
Bethanidine, sulfate (2:1)	MeSH
Batel	MeSH
Sulfate, bethanidine	MeSH
Wellcome brand OF betanidine sulfate	MeSH

Chemical Formula

C₂₀H₃₂N₆O₄S

Average Molecular Mass

452.571 g/mol

Monoisotopic Mass

452.221 g/mol

CAS Registry Number

114-85-2

IUPAC Name

bis(3-benzyl-1,2-dimethylguanidine); sulfuric acid

Traditional Name

bis(1-benzyl-2,3-dimethylguanidine); sulfuric acid

SMILES

OS(O)(=O)=O.CNC(NCC1=CC=CC=C1)=NC.CNC(NCC1=CC=CC=C1)=NC

InChI Identifier

InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)

InChI Key

YTIJUXVIZLYQTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic sulfate salt
Organic sulfuric acid or derivatives
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Imine
Organic salt
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

alkylammonium sulfate (CHEBI:31279 )

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	1.58 g/L	ALOGPS
logP	1.41	ALOGPS
logP	1.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	12.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.5 m³·mol⁻¹	ChemAxon
Polarizability	20.47 Å³	ChemAxon
Number of Rings	2	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	splash10-0udi-0000900000-d2f77f64fd26315f56f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000900000-d2f77f64fd26315f56f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000900000-d2f77f64fd26315f56f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-6e1eb92bedea742b0f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-6e1eb92bedea742b0f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000900000-6e1eb92bedea742b0f4a	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

DBSALT000194

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

31279

PubChem Compound ID

8248

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

Bethanidine sulfate (2:1) (CHEM019970)

Structure for CHEM019970: Bethanidine sulfate (2:1)