Sodium 3-(ethyl(3-methoxyphenyl)amino)-2-hydroxypropane-1-sulfonate dihydrate

C₁₂H₂₂NNaO₇SCAS 82692-96-4347.36 g/mol

Open in Covalent MOL file

Alcohol Ether Sulfonic acid Tertiary amine

Properties

Molecular formula: C₁₂H₂₂NNaO₇S
Molar mass: 347.36 g/mol
Exact mass: 347.1015 Da
logP: -4.22Crippen estimate
Polar surface area: 152.9 Å²
H-bond donors / acceptors: 1 / 6
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

82692-96-4

SMILES

CCN(CC(CS(=O)(=O)[O-])O)C1=CC(=CC=C1)OC.O.O.[Na+]

InChIKey

PNGLEYLFMHGIQO-UHFFFAOYSA-M

InChI

InChI=1S/C12H19NO5S.Na.2H2O/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2;;;/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17);;2*1H2/q;+1;;/p-1

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Names and synonyms

1 names

N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methoxyaniline sodium salt dihydrate

Work with Sodium 3-(ethyl(3-methoxyphenyl)amino)-2-hydroxypropane-1-sulfonate dihydrate

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

TOOS sodium salt82692-93-169 % similar Espas82611-88-962 % similar Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)82692-97-559 % similar N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt82692-88-448 % similar Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate40567-80-442 % similar Sodium 3-(ethyl(phenyl)amino)propane-1-sulfonate82611-85-640 % similar Mopso sodium salt79803-73-939 % similar 3-[N,N-Bis(hydroxyethyl)amino]-2-hydroxypropanesulphonic acid sodium salt102783-62-038 % similar

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

Elsewhere

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