[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C28H32BrNO2 — CID 11705919

IUPAC[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C28H32NO2.BrH/c30-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)27-16-19-29(20-17-27,21-18-27)22-23-31-26-14-8-3-9-15-26;/h1-15,30H,16-23H2;1H/q+1;/p-1
InChIKeyGXSUPSQXDPKCBP-UHFFFAOYSA-M
MW494.47 g/mol
LogP2.01
Rot. Bonds7

About [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11705919) has the molecular formula C28H32BrNO2 and a molecular weight of 494.47 g/mol. Its IUPAC name is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID11705919
Molecular FormulaC28H32BrNO2
Molecular Weight494.47 g/mol
Exact Mass493.16
IUPAC Name[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C28H32NO2.BrH/c30-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)27-16-19-29(20-17-27,21-18-27)22-23-31-26-14-8-3-9-15-26;/h1-15,30H,16-23H2;1H/q+1;/p-1
InChIKeyGXSUPSQXDPKCBP-UHFFFAOYSA-M
XLogP2.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11705919) is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is GXSUPSQXDPKCBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO2.BrH/c30-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)27-16-19-29(20-17-27,21-18-27)22-23-31-26-14-8-3-9-15-26;/h1-15,30H,16-23H2;1H/q+1;/p-1.
What are the key properties of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 494.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11705919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).