Ibandronate Sodium

C₉H₂₄NNaO₈P₂ — CID 23663991

About Ibandronate Sodium

Ibandronate Sodium (PubChem CID 23663991) has the molecular formula C₉H₂₄NNaO₈P₂ and a molecular weight of 359.23 g/mol. Its IUPAC name is sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate.

Molecular Properties

• Compound Name: Ibandronate Sodium
• PubChem CID: 23663991
• Molecular Formula: C₉H₂₄NNaO₈P₂
• Molecular Weight: 359.23 g/mol
• Exact Mass: 359.09
• IUPAC Name: sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
• SMILES: CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]
• 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
• InChIKey: VBDRTGFACFYFCT-UHFFFAOYSA-M
• XLogP: -3.95
• TPSA: 172.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.23
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ibandronate Sodium?

The IUPAC name of Ibandronate Sodium (CID 23663991) is sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate.

What is the SMILES notation for Ibandronate Sodium?

The canonical SMILES for Ibandronate Sodium is CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+].

What is the InChIKey of Ibandronate Sodium?

The InChIKey is VBDRTGFACFYFCT-UHFFFAOYSA-M. The full InChI is 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.

What are the key properties of Ibandronate Sodium?

Ibandronate Sodium has a molecular weight of 359.23 g/mol, XLogP of -3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ibandronate Sodium is sourced from PubChem (CID 23663991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23663991 — identifiers, structure, computed properties (public domain)

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