chempirical

Espas

C12H18NNaO4SCAS 82611-88-9295.33 g/mol

Open in Covalent MOL file
NSOOO−ONa+
EtherSulfonic acidTertiary amine

Properties

Molecular formula
C12H18NNaO4S
Molar mass
295.33 g/mol
Exact mass
295.0854 Da
logP
-1.54Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
82611-88-9
SMILES
CCN(CCCS(=O)(=O)[O-])C1=CC(=CC=C1)OC.[Na+]
InChIKey
MWFOPMKUGZLPQA-UHFFFAOYSA-M
InChI
InChI=1S/C12H19NO4S.Na/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1

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Names and synonyms

1 names
  • N-Ethyl-N-(3-sulfopropyl)-3-methoxyaniline sodium salt

Work with Espas

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-(N-ethyl-3-methylanilino)propanesulfonate40567-80-471 % similar Sodium 3-(ethyl(phenyl)amino)propane-1-sulfonate82611-85-669 % similar Sodium 3-(ethyl(3-methoxyphenyl)amino)-2-hydroxypropane-1-sulfonate dihydrate82692-96-462 % similar Sodium 4,4'-((3,5-dimethylphenyl)azanediyl)bis(butane-1-sulfonate)209518-16-145 % similar TOOS sodium salt82692-93-144 % similar 1-(3-Methoxyphenyl)piperazine16015-71-744 % similar 1-(3-Methoxyphenyl)piperazine dihydrochloride6968-76-942 % similar Sodium 3-(10H-phenothiazin-10-yl)propane-1-sulfonate101199-38-640 % similar

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

Elsewhere

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