Almitrine dimethanesulfonate (CHEM020701)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:20:10 UTC
Update Date2016-11-09 01:16:15 UTC
Accession NumberCHEM020701
Identification
Common NameAlmitrine dimethanesulfonate
ClassSmall Molecule
DescriptionThe dimethanesulfonate salt of almitrine.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonateChEBI
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulfonateChEBI
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonateChEBI
Almitrine bismesylateChEBI
Almitrine dimethanesulfonateChEBI
Almitrine mesylateChEBI
VectarionKegg
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonic acidGenerator
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulphonateGenerator
(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulphonic acidGenerator
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulfonic acidGenerator
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulphonateGenerator
2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-S-triazine dimethanesulphonic acidGenerator
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonic acidGenerator
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulphonateGenerator
6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulphonic acidGenerator
Almitrine bismesylic acidGenerator
Almitrine dimethanesulfonic acidGenerator
Almitrine dimethanesulphonateGenerator
Almitrine dimethanesulphonic acidGenerator
Almitrine mesylic acidGenerator
Almitrine dimesylic acidGenerator
6-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonateGenerator
6-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulphonateGenerator
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 acidGenerator
Euthérapie brand OF almitrine dimesilateMeSH
Servier brand OF almitrine dimesilateMeSH
Almitrine bis(methanesulfonate)MeSH
Monomesylate, almitrineMeSH
Almitrine monomesylateMeSH
Almitrine dimesylateMeSH
AlmitrineMeSH
Chemical FormulaC28H37F2N7O6S2
Average Molecular Mass669.760 g/mol
Monoisotopic Mass669.221 g/mol
CAS Registry Number29608-49-9
IUPAC NameN-(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 Namealmitrin; bis(methanesulfonic acid)
SMILESCS(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 IdentifierInChI=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 KeyMRDBGMJEPGXQHJ-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
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 FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP3.54ALOGPS
logP4.99ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)6.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.62 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity134.59 m³·mol⁻¹ChemAxon
Polarizability51.14 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-dbd9378d2a2d00a1ec03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-dbd9378d2a2d00a1ec03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000009000-dbd9378d2a2d00a1ec03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000009000-4b918b4c28a41ae24978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000009000-4b918b4c28a41ae24978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000009000-4b918b4c28a41ae24978Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000916
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID53779
PubChem Compound ID6918543
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1352353