Ibandronate sodium

C9H22NNaO7P2CAS 138844-81-2341.21 g/mol

Open in Covalent MOL file
NHOPO−OHOPOHOOHNa+
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
138844-81-2
SMILES
CCCCCN(C)CCC(O)(P([O-])(=O)O)P(=O)(O)O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ibandronate sodium monohydrate138926-19-9Hydrate Ibandronate114084-78-5Free acid

Similar compounds

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 Didecylmethylamine7396-58-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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