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

C28H32NO2+ — CID 11705920

IUPAC[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2
InChIInChI=1S/C28H32NO2/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/q+1
InChIKeyCQMKTPYEYLQOTQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.00
Rot. Bonds7

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

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 11705920) has the molecular formula C28H32NO2+ and a molecular weight of 414.57 g/mol. Its IUPAC name is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID11705920
Molecular FormulaC28H32NO2+
Molecular Weight414.57 g/mol
Exact Mass414.24
IUPAC Name[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2
InChIInChI=1S/C28H32NO2/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/q+1
InChIKeyCQMKTPYEYLQOTQ-UHFFFAOYSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.00
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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Related Compounds

[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 11691949
2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 11517307
dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11606880
[1-[3-(3-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 11570306
phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
CID 142486876
[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 42626092
[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide
CID 160643184
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
CID 42625943
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
(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11626675
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 11705920) is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOc3ccccc3)(CC1)CC2.
What is the InChIKey of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is CQMKTPYEYLQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32NO2/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/q+1.
What are the key properties of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 414.57 g/mol, XLogP of 5.00, 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 is sourced from PubChem (CID 11705920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).