Sodium 4,4'-((3,5-dimethylphenyl)azanediyl)bis(butane-1-sulfonate)

C₁₆H₂₅NNa₂O₆S₂CAS 209518-16-1437.48 g/mol

Open in Covalent MOL file

Sulfonic acid Tertiary amine

Properties

Molecular formula: C₁₆H₂₅NNa₂O₆S₂
Molar mass: 437.48 g/mol
Exact mass: 437.0919 Da
logP: -4.23Crippen estimate
Polar surface area: 117.6 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 11

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

209518-16-1

SMILES

CC1=CC(=CC(=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])C.[Na+].[Na+]

InChIKey

SXHBILQYQWZSIW-UHFFFAOYSA-L

InChI

InChI=1S/C16H27NO6S2.2Na/c1-14-11-15(2)13-16(12-14)17(7-3-5-9-24(18,19)20)8-4-6-10-25(21,22)23;;/h11-13H,3-10H2,1-2H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2

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Names and synonyms

1 names

N,N-Bis(4-sulfobutyl)-3,5-dimethylaniline disodium salt

Work with Sodium 4,4'-((3,5-dimethylphenyl)azanediyl)bis(butane-1-sulfonate)

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)propanesulfonate40567-80-460 % similar Sodium 3-(ethyl(phenyl)amino)propane-1-sulfonate82611-85-651 % similar Sodium 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)82692-97-551 % similar Disodium butane-1,4-disulfonate36589-61-449 % similar Espas82611-88-945 % similar Sodium pentanesulfonate22767-49-345 % similar 1,3-Propanedisulfonic acid disodium salt36589-58-944 % similar Sodium decanesulfonate13419-61-944 % similar

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

Elsewhere

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