chempirical

Ibandronate sodium

C9H22NNaO7P2CAS 138844-81-2341.21 g/mol

Open in Covalent MOL file
NOHPO−OOHPOHOOHNa+
AlcoholPhosphonateTertiary amine

Properties

Molecular formula
C9H22NNaO7P2
Molar mass
341.21 g/mol
Exact mass
341.0769 Da
logP
0.12Crippen estimate
Polar surface area
138.5 Ų
H-bond donors / acceptors
5 / 4
Rotatable bonds
9

Identifiers

CAS number
138844-81-2
SMILES
CCCCCN(C)CCC(O)(P([O-])(=O)O)P(=O)(O)O.[Na+]
InChIKey
WQVSHLXLXKMYEW-UHFFFAOYSA-N
InChI
InChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);

Weigh it out

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

Names and synonyms

8 names
  • Phosphonic acid, P,P′-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt (1:1)
  • Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, monosodium salt
  • BM 21.0955
  • Bonviva
  • BM 21.0955Na
  • Bondronat
  • Bondronate
  • Boniva

Work with Ibandronate sodium

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

Ibandronate114084-78-573 % similar Alendronate sodium129318-43-054 % similar Alendronate monosodium trihydrate121268-17-551 % similar Risedronate sodium115436-72-139 % similar Pamidronate disodium57248-88-137 % similar N-Methyl-N-octyl-1-decanamine22020-14-036 % similar Dioctadecylmethylamine4088-22-636 % similar N-Methyl-N-octyl-1-octanamine4455-26-936 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook