chempirical

Toos sodium salt

C12H18NNaO4SCAS 82692-93-1295.33 g/mol

Open in Covalent MOL file
NHOSO−OONa+
AlcoholSulfonic acidTertiary amine

Properties

Molecular formula
C12H18NNaO4S
Molar mass
295.33 g/mol
Exact mass
295.0854 Da
logP
0.69Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6

Identifiers

CAS number
82692-93-1
SMILES
CCN(CC(O)CS([O-])(=O)=O)c1cccc(C)c1.[Na+]
InChIKey
UCSRLIHIVSZSGK-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);

Weigh it out

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

Names and synonyms

4 names
  • 1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, sodium salt (1:1)
  • 1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, monosodium salt
  • N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methylaniline sodium salt
  • Sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropanesulfonate

Work with Toos sodium salt

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

Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)82692-97-580 % similar N,N-Diethyl-M-toluidine91-67-849 % similar 3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline91-88-345 % similar N-Ethyl-N-(3-methylphenyl)benzenemethanamine119-94-843 % similar N-(2-Chloroethyl)-N-ethyl-3-methylbenzenamine22564-43-843 % similar 3-[N,N-Bis(hydroxyethyl)amino]-2-hydroxypropanesulphonic acid sodium salt102783-62-042 % similar Sodium 1-chloro-2-hydroxypropane-3-sulfonate126-83-041 % similar 3-[Ethyl(3-methylphenyl)amino]propanenitrile148-69-641 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook