diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide

C50H60Br2N2O2 — CID 69493052

About diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide

diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide (PubChem CID 69493052) has the molecular formula C50H60Br2N2O2 and a molecular weight of 880.85 g/mol. Its IUPAC name is diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide.

Molecular Properties

• Compound Name: diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide
• PubChem CID: 69493052
• Molecular Formula: C50H60Br2N2O2
• Molecular Weight: 880.85 g/mol
• Exact Mass: 878.30
• IUPAC Name: diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide
• SMILES: CC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2.[Br-].[Br-]
• InChI: InChI=1S/C28H32NO.C22H28NO.2BrH/c30-28(25-12-6-2-7-13-25,26-14-8-3-9-15-26)27-17-21-29(22-18-27,23-19-27)20-16-24-10-4-1-5-11-24;1-2-23-16-13-21(14-17-23,15-18-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20;;/h1-15,30H,16-23H2;3-12,24H,2,13-18H2,1H3;2*1H/q2*+1;;/p-2
• InChIKey: BQTUTTZMRPQRAI-UHFFFAOYSA-L
• XLogP: 3.12
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	880.85
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?

The IUPAC name of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide (CID 69493052) is diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide.

What is the SMILES notation for diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?

The canonical SMILES for diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide is CC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2.[Br-].[Br-].

What is the InChIKey of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?

The InChIKey is BQTUTTZMRPQRAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H32NO.C22H28NO.2BrH/c30-28(25-12-6-2-7-13-25,26-14-8-3-9-15-26)27-17-21-29(22-18-27,23-19-27)20-16-24-10-4-1-5-11-24;1-2-23-16-13-21(14-17-23,15-18-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20;;/h1-15,30H,16-23H2;3-12,24H,2,13-18H2,1H3;2*1H/q2*+1;;/p-2.

What are the key properties of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?

diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide has a molecular weight of 880.85 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-ethyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide is sourced from PubChem (CID 69493052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).