[7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide

C32H38BrNO4 — CID 160689665

About [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide

[7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide (PubChem CID 160689665) has the molecular formula C32H38BrNO4 and a molecular weight of 580.56 g/mol. Its IUPAC name is [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide.

Molecular Properties

• Compound Name: [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide
• PubChem CID: 160689665
• Molecular Formula: C32H38BrNO4
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.20
• IUPAC Name: [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide
• SMILES: C[N+](C)(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C32H38NO4.BrH/c1-33(2,21-12-22-36-27-17-10-5-11-18-27)29-23-24-19-20-28(29)30(24)37-31(34)32(35,25-13-6-3-7-14-25)26-15-8-4-9-16-26;/h3-11,13-18,24,28-30,35H,12,19-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: INWPPLUAXSACJJ-UHFFFAOYSA-M
• XLogP: 2.18
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	2.18
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?

The IUPAC name of [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide (CID 160689665) is [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide.

What is the SMILES notation for [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?

The canonical SMILES for [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide is C[N+](C)(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-].

What is the InChIKey of [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?

The InChIKey is INWPPLUAXSACJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38NO4.BrH/c1-33(2,21-12-22-36-27-17-10-5-11-18-27)29-23-24-19-20-28(29)30(24)37-31(34)32(35,25-13-6-3-7-14-25)26-15-8-4-9-16-26;/h3-11,13-18,24,28-30,35H,12,19-23H2,1-2H3;1H/q+1;/p-1.

What are the key properties of [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?

[7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide has a molecular weight of 580.56 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-hydroxy-2,2-diphenylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide is sourced from PubChem (CID 160689665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).