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Molecule
Ibandronate Sodium
CAS: 138844-81-2 · C9H23NNaO7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138844-81-2
- Molecular Formula
- C9H23NNaO7P2
- Molecular Mass
- 342.22 g/mol
Identifiers
CAS Registry Number
138844-81-2
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.[Na]
InChI Key
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);
Names and Synonyms
- Ibandronate Sodium Common Name
- BM 21.0955 Synonym
- Phosphonic acid, P,P′-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt (1:1) Synonym
- Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, monosodium salt Synonym
- Bonviva Synonym
- BM 21.0955Na Synonym
- Bondronat Synonym
- Ibandronate sodium Synonym
- Bondronate Synonym
- Boniva Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.22 g/mol | CAS Common Chemistry |
| 342.22100000000006 g/mol | RDKit | |
| 342.221 g/mol | RDKit | |
| 343.229 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)C(O)(CCN(C)CCCCC)P(=O)(O)O | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=WQVSHLXLXKMYEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ibandronate sodium | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.53 Ų | RDKit |
| LogP | 0.11919999999999964 | RDKit |
| 0.1192 | RDKit | |
| Molar Refractivity | 76.43100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 342.08474461599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 342.22 g/mol. Edit any field — others recompute live.
