Tiemonium methosulfate

C₁₉H₂₇NO₆S₂CAS 6504-57-0429.55 g/mol

Open in Covalent MOL file

Alcohol Ether Quaternary 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 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H360 May damage fertility or the unborn child33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Basic blue 4112270-13-2Salt Proserine51-60-5Salt Basic yellow 2854060-92-3Salt Diphemanil methyl sulfate62-97-5Salt Phenazine methosulfate299-11-6Salt 1,1′-Dimethyl-4,4′-bipyridinium methyl sulfate (1:2)2074-50-2Salt Behentrimonium methosulfate81646-13-1Salt 1-Methoxyphenazine methosulfate65162-13-2Salt Amezinium metilsulfate30578-37-1Salt Potassium monomethylsulfate562-54-9Salt Sodium methyl sulfate512-42-5Salt Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1)25910-85-4Salt

Similar compounds

Diethylaminoethyl diphenylglycolate methobromide3166-62-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook