chempirical

Acamprosate calcium

C10H20CaN2O8S2CAS 77337-73-6400.47 g/mol

Open in Covalent MOL file
ONHSO−OOONHSO−OOCa2+
Sulfonic acid

Properties

Molecular formula
C10H20CaN2O8S2
Molar mass
400.47 g/mol
Exact mass
400.0287 Da
Melting point
270 °C
logP
-0.14Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Identifiers

CAS number
77337-73-6
SMILES
CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O.[Ca+2]
InChIKey
FQYZCUOYXXIDPF-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);

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Names and synonyms

10 names
  • 1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)
  • Aotal
  • Calcium N-acetylhomotaurinate
  • Campral EC
  • Sobriol
  • Alcomed
  • Ca-AOTA
  • Calcium bisacetyl homotaurine
  • Calcium acamprosate
  • Regtect

Work with Acamprosate calcium

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

Disodium butane-1,4-disulfonate36589-61-438 % similar Sodium 1-butanesulfonate2386-54-137 % similar Sodium 1-pentanesulfonate hydrate (1:1:1)207605-40-137 % similar Sodium pentanesulfonate22767-49-336 % similar Methyltaurine sodium salt4316-74-936 % similar 1-Hexanesulfonic acid, sodium salt, hydrate (1:1:1)207300-91-236 % similar 3-Sulfopropyl methacrylate potassium salt31098-21-235 % similar Sodium decanesulfonate13419-61-935 % similar

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

Elsewhere

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