bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide

C64H76Br2F6N2O2 — CID 173174684

About bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide

bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide (PubChem CID 173174684) has the molecular formula C64H76Br2F6N2O2 and a molecular weight of 1179.12 g/mol. Its IUPAC name is bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide.

Molecular Properties

• Compound Name: bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide
• PubChem CID: 173174684
• Molecular Formula: C64H76Br2F6N2O2
• Molecular Weight: 1179.12 g/mol
• Exact Mass: 1176.42
• IUPAC Name: bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide
• SMILES: CCCCCCCC.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.[Br-].[Br-]
• InChI: InChI=1S/2C28H29F3NO.C8H18.2BrH/c2*29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-3-5-7-8-6-4-2;;/h2*1-14,33H,15-21H2;3-8H2,1-2H3;2*1H/q2*+1;;;/p-2
• InChIKey: XLEZQJGNJXGCHN-UHFFFAOYSA-L
• XLogP: 9.66
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.12
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide?

The IUPAC name of bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide (CID 173174684) is bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide.

What is the SMILES notation for bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide?

The canonical SMILES for bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide is CCCCCCCC.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.[Br-].[Br-].

What is the InChIKey of bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide?

The InChIKey is XLEZQJGNJXGCHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H29F3NO.C8H18.2BrH/c2*29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-3-5-7-8-6-4-2;;/h2*1-14,33H,15-21H2;3-8H2,1-2H3;2*1H/q2*+1;;;/p-2.

What are the key properties of bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide?

bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide has a molecular weight of 1179.12 g/mol, XLogP of 9.66, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol);octane;dibromide is sourced from PubChem (CID 173174684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).