3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate

C₁₂H₁₉NO₃SCAS 81239-45-4257.35 g/mol

Open in Covalent MOL file

Quaternary ammonium Sulfonic acid

Properties

Molecular formula: C₁₂H₁₉NO₃S
Molar mass: 257.35 g/mol
Exact mass: 257.1086 Da
logP: 1.20Crippen estimate
Polar surface area: 57.2 Å²
H-bond donors / acceptors: 0 / 3
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

81239-45-4

SMILES

C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=CC=C1

InChIKey

MEJASPJNLSQOAG-UHFFFAOYSA-N

InChI

InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3

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Names and synonyms

1 names

Ndsb-256

Work with 3-[Benzyl(dimethyl)ammonio]propane-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

N-Octadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate13177-41-851 % similar N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate14933-08-551 % similar Zwittergent 3-1414933-09-651 % similar Zwittergent 31015163-36-751 % similar N-Octylsulfobetaine15178-76-451 % similar N-Hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate2281-11-051 % similar Cetalkonium chloride122-18-949 % similar Stearalkonium chloride122-19-049 % similar

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

Elsewhere

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