Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate

C₁₂H₁₈NNaO₃SCAS 40567-80-4279.33 g/mol

Open in Covalent MOL file

Sulfonic acid Tertiary amine

Properties

Molecular formula: C₁₂H₁₈NNaO₃S
Molar mass: 279.33 g/mol
Exact mass: 279.0905 Da
logP: -1.24Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

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

40567-80-4

SMILES

CCN(CCCS(=O)(=O)[O-])C1=CC=CC(=C1)C.[Na+]

InChIKey

NJZLCEFCAHNYIR-UHFFFAOYSA-M

InChI

InChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1

Weigh it out

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

Work with Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate

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-(ethyl(phenyl)amino)propane-1-sulfonate82611-85-677 % similar Espas82611-88-971 % similar TOOS sodium salt82692-93-163 % similar Sodium 4,4'-((3,5-dimethylphenyl)azanediyl)bis(butane-1-sulfonate)209518-16-160 % similar N,N-Diethyl-m-toluidine91-67-853 % similar N-(2-Chloroethyl)-N-ethyl-3-methylbenzenamine22564-43-853 % similar 3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline91-88-352 % similar 3-(Ethyl(3-methylphenyl)amino)propanenitrile148-69-650 % similar

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

Elsewhere

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