Diphemanil methyl sulfate

C21H27NO4SCAS 62-97-5389.51 g/mol

Open in Covalent MOL file
OSOOO−N+
AlkeneQuaternary ammonium

Properties

Molecular formula
C21H27NO4S
Molar mass
389.51 g/mol
Exact mass
389.1661 Da
Melting point
194.5 °C
logP
3.45Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number
62-97-5
SMILES
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey
BREMLQBSKCSNNH-UHFFFAOYSA-M
InChI
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;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

23 names · show all
  • Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate (1:1)
  • Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate
  • 4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate
  • Demotil
  • N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate
  • Diphemanil
  • Diphenatil
  • Diphenmanil methylsulfate
  • Diphenmethanil
  • Diphenmethanil methylsulfate
  • Nivelona
  • Prantal
  • Vagophemanil
  • Vagophemanil methyl sulfate
  • Diphemanil methosulfate
  • Nivelon
  • Prantil
  • Prentol
  • Talpran
  • Variton
  • Diphemanil metilsulfate
  • NSC 41725
  • Biphemanil

Work with Diphemanil methyl sulfate

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 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 Tiemonium methosulfate6504-57-0Salt Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1)25910-85-4Salt

Similar compounds

3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate81239-45-433 % similar Methyl benzenesulfonate80-18-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook