chempirical

Almitrine bismesylate

C27H33F2N7O3SCAS 29608-49-9573.66 g/mol

Open in Covalent MOL file
NNNNFFNHNHNSOOOH
AlkeneAryl halideSulfonic acidTertiary amine

Properties

Molecular formula
C27H33F2N7O3S
Molar mass
573.66 g/mol
Exact mass
573.2334 Da
Melting point
243 °C (decomposes)
logP
2.60Crippen estimate
Polar surface area
130.0 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
8

Identifiers

CAS number
29608-49-9
SMILES
C=CCN=c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)[nH]c(=NCC=C)[nH]1.CS(=O)(=O)O
InChIKey
QLOOZWWKRKLKMX-UHFFFAOYSA-N
InChI
InChI=1S/C26H29F2N7.CH4O3S/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;1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1H3,(H,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 1,3,5-Triazine-2,4-diamine, 6-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-N2,N4-di-2-propen-1-yl-, methanesulfonate (1:2)
  • s-Triazine, 2,4-bis(allylamino)-6-[4-[bis(p-fluorophenyl)methyl]-1-piperazinyl]-, dimethanesulfonate
  • 1,3,5-Triazine-2,4-diamine, 6-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-N,N′-di-2-propenyl-, dimethanesulfonate
  • 1-(4,6-Bis(allylamino)-2-s-triazinyl)-4-(4,4′-difluorobenzhydryl)piperazine bis(methane sulfonate)
  • 1-[4,6-Bis(allylamino)-s-triazin-2-yl]-4-(di-p-fluorobenzhydryl)piperazine bis(methanesulfonate)
  • 1-(4,6-Diallylamino-2-triazinyl)-4-(di-p-fluorobenzhydryl)piperazine bis(methanesulfonate)
  • Almitrine bismethanesulfonate
  • Almitrine dimesylate
  • Vectarion
  • Almitrine dimethanesulfonate
  • Almitrine mesylate

Work with Almitrine bismesylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2′-(1,2-Ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid4404-43-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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