diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide

C58H67Br2FN2O4 — CID 158300686

IUPACdiphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C29H33FNO2.C29H34NO2.2BrH/c30-27-13-7-8-24(22-27)23-33-21-20-31-17-14-28(15-18-31,16-19-31)29(32,25-9-3-1-4-10-25)26-11-5-2-6-12-26;31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;;/h1-13,22,32H,14-21,23H2;1-15,31H,16-24H2;2*1H/q2*+1;;/p-2
InChIKeyQLFOCJOXUBIADB-UHFFFAOYSA-L
MW1034.99 g/mol
LogP4.43
Rot. Bonds16

About diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide

diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide (PubChem CID 158300686) has the molecular formula C58H67Br2FN2O4 and a molecular weight of 1034.99 g/mol. Its IUPAC name is diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide.

Molecular Properties

Compound Namediphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
PubChem CID158300686
Molecular FormulaC58H67Br2FN2O4
Molecular Weight1034.99 g/mol
Exact Mass1032.35
IUPAC Namediphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C29H33FNO2.C29H34NO2.2BrH/c30-27-13-7-8-24(22-27)23-33-21-20-31-17-14-28(15-18-31,16-19-31)29(32,25-9-3-1-4-10-25)26-11-5-2-6-12-26;31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;;/h1-13,22,32H,14-21,23H2;1-15,31H,16-24H2;2*1H/q2*+1;;/p-2
InChIKeyQLFOCJOXUBIADB-UHFFFAOYSA-L
XLogP4.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001034.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?
The IUPAC name of diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide (CID 158300686) is diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide.
What is the SMILES notation for diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?
The canonical SMILES for diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-].[Br-].
What is the InChIKey of diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?
The InChIKey is QLFOCJOXUBIADB-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H33FNO2.C29H34NO2.2BrH/c30-27-13-7-8-24(22-27)23-33-21-20-31-17-14-28(15-18-31,16-19-31)29(32,25-9-3-1-4-10-25)26-11-5-2-6-12-26;31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;;/h1-13,22,32H,14-21,23H2;1-15,31H,16-24H2;2*1H/q2*+1;;/p-2.
What are the key properties of diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?
diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide has a molecular weight of 1034.99 g/mol, XLogP of 4.43, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide is sourced from PubChem (CID 158300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).