Bisphosphonate, 14

C₁₈H₃₃NO₇P₂ — CID 25023861

About Bisphosphonate, 14

Bisphosphonate, 14 (PubChem CID 25023861) has the molecular formula C₁₈H₃₃NO₇P₂ and a molecular weight of 437.41 g/mol. Its IUPAC name is [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

• Compound Name: Bisphosphonate, 14
• PubChem CID: 25023861
• Molecular Formula: C₁₈H₃₃NO₇P₂
• Molecular Weight: 437.41 g/mol
• Exact Mass: 437.17
• IUPAC Name: [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate
• SMILES: CCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
• InChI: InChI=1S/C18H33NO7P2/c1-3-4-5-6-7-8-9-10-11-26-17-12-16(14-19(2)15-17)13-18(27(20,21)22)28(23,24)25/h12,14-15,18H,3-11,13H2,1-2H3,(H3-,20,21,22,23,24,25)
• InChIKey: PUCSJEGLZHMUSS-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.41
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bisphosphonate, 14?

The IUPAC name of Bisphosphonate, 14 (CID 25023861) is [2-(5-decoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]-hydroxyphosphinate.

What is the SMILES notation for Bisphosphonate, 14?

The canonical SMILES for Bisphosphonate, 14 is CCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1.

What is the InChIKey of Bisphosphonate, 14?

The InChIKey is PUCSJEGLZHMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO7P2/c1-3-4-5-6-7-8-9-10-11-26-17-12-16(14-19(2)15-17)13-18(27(20,21)22)28(23,24)25/h12,14-15,18H,3-11,13H2,1-2H3,(H3-,20,21,22,23,24,25).

What are the key properties of Bisphosphonate, 14?

Bisphosphonate, 14 has a molecular weight of 437.41 g/mol, XLogP of 2.62, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Bisphosphonate, 14 is sourced from PubChem (CID 25023861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25023861 — identifiers, structure, computed properties (public domain)

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