[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C29H31BrINO4 — CID 158399392

About [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 158399392) has the molecular formula C29H31BrINO4 and a molecular weight of 664.38 g/mol. Its IUPAC name is [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

• Compound Name: [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• PubChem CID: 158399392
• Molecular Formula: C29H31BrINO4
• Molecular Weight: 664.38 g/mol
• Exact Mass: 663.05
• IUPAC Name: [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• SMILES: O=C(OC1C[N+]2(CCOc3cccc(I)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C29H31INO4.BrH/c30-25-12-7-13-26(20-25)34-19-18-31-16-14-22(15-17-31)27(21-31)35-28(32)29(33,23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-13,20,22,27,33H,14-19,21H2;1H/q+1;/p-1
• InChIKey: LUKLPPCCMSLWHZ-UHFFFAOYSA-M
• XLogP: 1.76
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.38
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The IUPAC name of [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 158399392) is [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

What is the SMILES notation for [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The canonical SMILES for [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is O=C(OC1C[N+]2(CCOc3cccc(I)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].

What is the InChIKey of [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The InChIKey is LUKLPPCCMSLWHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31INO4.BrH/c30-25-12-7-13-26(20-25)34-19-18-31-16-14-22(15-17-31)27(21-31)35-28(32)29(33,23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-13,20,22,27,33H,14-19,21H2;1H/q+1;/p-1.

What are the key properties of [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 664.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 158399392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).