3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide

C39H58FIN2O3 — CID 140565342

About 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide

3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide (PubChem CID 140565342) has the molecular formula C39H58FIN2O3 and a molecular weight of 748.81 g/mol. Its IUPAC name is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide.

Molecular Properties

• Compound Name: 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide
• PubChem CID: 140565342
• Molecular Formula: C39H58FIN2O3
• Molecular Weight: 748.81 g/mol
• Exact Mass: 748.35
• IUPAC Name: 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[N+](C)(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[I-]
• InChI: InChI=1S/C39H58FN2O3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-38(43)44-32-42(2,3)28-19-27-39(35-22-24-36(40)25-23-35)37-26-21-33(30-41)29-34(37)31-45-39;/h21-26,29H,4-20,27-28,31-32H2,1-3H3;1H/q+1;/p-1
• InChIKey: SGGRHDPNJLWTEF-UHFFFAOYSA-M
• XLogP: 7.09
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide?

The IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide (CID 140565342) is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide.

What is the SMILES notation for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide?

The canonical SMILES for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide is CCCCCCCCCCCCCCCCCC(=O)OC[N+](C)(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[I-].

What is the InChIKey of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide?

The InChIKey is SGGRHDPNJLWTEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H58FN2O3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-38(43)44-32-42(2,3)28-19-27-39(35-22-24-36(40)25-23-35)37-26-21-33(30-41)29-34(37)31-45-39;/h21-26,29H,4-20,27-28,31-32H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide?

3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide has a molecular weight of 748.81 g/mol, XLogP of 7.09, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-(octadecanoyloxymethyl)azanium iodide is sourced from PubChem (CID 140565342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).