Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)

C₁₃H₂₀NNaO₄SCAS 82692-97-5309.36 g/mol

Open in Covalent MOL file

Alcohol Sulfonic acid Tertiary amine

Properties

Molecular formula: C₁₃H₂₀NNaO₄S
Molar mass: 309.36 g/mol
Exact mass: 309.1011 Da
logP: 1.00Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6

Identifiers

CAS number

82692-97-5

SMILES

CCN(CC(O)CS([O-])(=O)=O)c1cc(C)cc(C)c1.[Na+]

InChIKey

LLRDFNASDDCQTI-UHFFFAOYSA-N

InChI

InChI=1S/C13H21NO4S.Na/c1-4-14(8-13(15)9-19(16,17)18)12-6-10(2)5-11(3)7-12;/h5-7,13,15H,4,8-9H2,1-3H3,(H,16,17,18);

Weigh it out

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

Names and synonyms

3 names

1-Propanesulfonic acid, 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-, sodium salt (1:1)
1-Propanesulfonic acid, 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-, monosodium salt
MAOS

Work with Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)

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 salt82692-93-180 % similar 3-[N,N-Bis(hydroxyethyl)amino]-2-hydroxypropanesulphonic acid sodium salt102783-62-045 % similar Sodium 1-chloro-2-hydroxypropane-3-sulfonate126-83-045 % similar 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)102601-34-337 % similar Ampso sodium salt102029-60-737 % similar 3-[N-Tris(hydroxymethyl)methylamino]-2-hydroxypropanesulfonic acid sodium salt105140-25-836 % similar Sodium 3-allyloxy-2-hydroxy-1-propanesulfonate52556-42-036 % similar 1-(2-Hydroxy-3-sulfopropyl)pyridinium betaine3918-73-834 % similar

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

Elsewhere

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