Ibandronate sodium monohydrate

C₉H₂₄NNaO₈P₂CAS 138926-19-9359.23 g/mol

Open in Covalent MOL file

Alcohol Phosphonate Tertiary amine

Properties

Molecular formula: C₉H₂₄NNaO₈P₂
Molar mass: 359.23 g/mol
Exact mass: 359.0875 Da
logP: -3.95Crippen estimate
Polar surface area: 172.9 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 9

Identifiers

CAS number

138926-19-9

SMILES

CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].O.[Na+]

InChIKey

VBDRTGFACFYFCT-UHFFFAOYSA-M

InChI

InChI=1S/C9H23NO7P2.Na.H2O/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);;1H2/q;+1;/p-1

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Names and synonyms

1 names

Ibandronate sodium

Work with Ibandronate sodium monohydrate

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

Ibandronate sodium138844-81-293 % similar Ibandronate114084-78-568 % similar Alendronate monosodium trihydrate121268-17-557 % similar Alendronate sodium129318-43-051 % similar Disodium pamidronate pentahydrate109552-15-040 % similar Risedronate sodium115436-72-138 % similar Pamidronate disodium57248-88-135 % similar N-Methyl-N-octyl-1-decanamine22020-14-034 % similar

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

Elsewhere

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