chempirical

Tiemonium methosulfate

C19H27NO6S2CAS 6504-57-0429.55 g/mol

Open in Covalent MOL file
OSOOO−N+HOSO
AlcoholEtherQuaternary ammonium

Properties

Molecular formula
C19H27NO6S2
Molar mass
429.55 g/mol
Exact mass
429.1280 Da
logP
1.94Crippen estimate
Polar surface area
95.9 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
6

Identifiers

CAS number
6504-57-0
SMILES
COS(=O)(=O)[O-].C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1
InChIKey
JPOKDEDHVLJMIJ-UHFFFAOYSA-M
InChI
InChI=1S/C18H24NO2S.CH4O4S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;1-5-6(2,3)4/h2-8,15,20H,9-14H2,1H3;1H3,(H,2,3,4)/q+1;/p-1

Weigh it out

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

Names and synonyms

4 names
  • Morpholinium, 4-[3-hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methyl-, methyl sulfate (1:1)
  • Morpholinium, 4-[3-hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methyl-, methyl sulfate (salt)
  • 4-[3-Hydroxy-3-phenyl-3-(2-thienyl)propyl]-4-methylmorpholinium methyl sulfate
  • Tiemonium methosulphate

Work with Tiemonium methosulfate

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

Diphemanil methyl sulfate62-97-537 % similar Phenazine methosulfate299-11-631 % similar 1,1′-Dimethyl-4,4′-bipyridinium methyl sulfate (1:2)2074-50-230 % similar Diethylaminoethyl diphenylglycolate methobromide3166-62-930 % similar

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

Elsewhere

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