[1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C29H33BrN2O4 — CID 11570306

About [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11570306) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

• Compound Name: [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
• PubChem CID: 11570306
• Molecular Formula: C29H33BrN2O4
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.16
• IUPAC Name: [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
• SMILES: O=[N+]([O-])c1cccc(OCCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
• InChI: InChI=1S/C29H33N2O4.BrH/c32-29(24-9-3-1-4-10-24,25-11-5-2-6-12-25)28-15-19-31(20-16-28,21-17-28)18-8-22-35-27-14-7-13-26(23-27)30(33)34;/h1-7,9-14,23,32H,8,15-22H2;1H/q+1;/p-1
• InChIKey: XIDWOLDYKKJTMX-UHFFFAOYSA-M
• XLogP: 2.30
• TPSA: 72.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	2.30
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The IUPAC name of [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11570306) is [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

What is the SMILES notation for [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The canonical SMILES for [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is O=[N+]([O-])c1cccc(OCCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-].

What is the InChIKey of [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The InChIKey is XIDWOLDYKKJTMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N2O4.BrH/c32-29(24-9-3-1-4-10-24,25-11-5-2-6-12-25)28-15-19-31(20-16-28,21-17-28)18-8-22-35-27-14-7-13-26(23-27)30(33)34;/h1-7,9-14,23,32H,8,15-22H2;1H/q+1;/p-1.

What are the key properties of [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

[1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 553.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11570306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).