ContaminantDB: Almitrine dimethanesulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:20:10 UTC

Update Date

2026-04-05 20:20:55 UTC

Accession Number

CHEM020701

Identification

Common Name

Almitrine dimethanesulfonate

Class

Small Molecule

Description

The dimethanesulfonate salt of almitrine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate	ChEBI
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulfonate	ChEBI
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate	ChEBI
Almitrine bismesylate	ChEBI
Almitrine dimethanesulfonate	ChEBI
Almitrine mesylate	ChEBI
Vectarion	Kegg
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonic acid	Generator
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulphonate	Generator
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulphonic acid	Generator
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulfonic acid	Generator
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulphonate	Generator
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulphonic acid	Generator
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonic acid	Generator
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulphonate	Generator
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulphonic acid	Generator
Almitrine bismesylic acid	Generator
Almitrine dimethanesulfonic acid	Generator
Almitrine dimethanesulphonate	Generator
Almitrine dimethanesulphonic acid	Generator
Almitrine mesylic acid	Generator
Almitrine dimesylic acid	Generator
6-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonate	Generator
6-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulphonate	Generator
6-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulphonic acid	Generator
Euthérapie brand OF almitrine dimesilate	MeSH
Servier brand OF almitrine dimesilate	MeSH
Almitrine bis(methanesulfonate)	MeSH
Monomesylate, almitrine	MeSH
Almitrine monomesylate	MeSH
Almitrine dimesylate	MeSH
Almitrine	MeSH

Chemical Formula

C₂₈H₃₇F₂N₇O₆S₂

Average Molecular Mass

669.760 g/mol

Monoisotopic Mass

669.221 g/mol

CAS Registry Number

29608-49-9

IUPAC Name

N-(4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-6-[(prop-2-en-1-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)prop-2-en-1-amine; bis(methanesulfonic acid)

Traditional Name

almitrin; bis(methanesulfonic acid)

SMILES

CS(O)(=O)=O.CS(O)(=O)=O.FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NC(N1)=NCC=C)=NCC=C)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)

InChI Key

MRDBGMJEPGXQHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-arylpiperazine
Dialkylarylamine
Amino-1,3,5-triazine
Aminotriazine
Halobenzene
Fluorobenzene
Secondary aliphatic/aromatic amine
Aralkylamine
N-aliphatic s-triazine
N-alkylpiperazine
Aryl fluoride
Piperazine
Aryl halide
1,4-diazinane
Triazine
1,3,5-triazine
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organopnictogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

methanesulfonate salt (CHEBI:53779 )

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	0.018 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.99	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	6.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.59 m³·mol⁻¹	ChemAxon
Polarizability	51.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	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	splash10-00di-0000009000-dbd9378d2a2d00a1ec03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-dbd9378d2a2d00a1ec03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000009000-dbd9378d2a2d00a1ec03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-4b918b4c28a41ae24978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000009000-4b918b4c28a41ae24978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000009000-4b918b4c28a41ae24978	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

DBSALT000916

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

53779

PubChem Compound ID

6918543

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1352353

Almitrine dimethanesulfonate (CHEM020701)

Structure for CHEM020701: Almitrine dimethanesulfonate