[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C30H33BrINO4 — CID 158141087

About [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 158141087) has the molecular formula C30H33BrINO4 and a molecular weight of 678.41 g/mol. Its IUPAC name is [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

• Compound Name: [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• PubChem CID: 158141087
• Molecular Formula: C30H33BrINO4
• Molecular Weight: 678.41 g/mol
• Exact Mass: 677.06
• IUPAC Name: [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• SMILES: O=C(OC1C[N+]2(CCCOc3ccc(I)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C30H33INO4.BrH/c31-26-12-14-27(15-13-26)35-21-7-18-32-19-16-23(17-20-32)28(22-32)36-29(33)30(34,24-8-3-1-4-9-24)25-10-5-2-6-11-25;/h1-6,8-15,23,28,34H,7,16-22H2;1H/q+1;/p-1
• InChIKey: QWLJEHAAHDGPBH-UHFFFAOYSA-M
• XLogP: 2.15
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The IUPAC name of [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 158141087) is [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

What is the SMILES notation for [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The canonical SMILES for [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is O=C(OC1C[N+]2(CCCOc3ccc(I)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].

What is the InChIKey of [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The InChIKey is QWLJEHAAHDGPBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33INO4.BrH/c31-26-12-14-27(15-13-26)35-21-7-18-32-19-16-23(17-20-32)28(22-32)36-29(33)30(34,24-8-3-1-4-9-24)25-10-5-2-6-11-25;/h1-6,8-15,23,28,34H,7,16-22H2;1H/q+1;/p-1.

What are the key properties of [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 678.41 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 158141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).