phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol

C35H38NO2+ — CID 142486876

IUPACphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
SMILESOC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C35H38NO2/c37-35(32-14-8-3-9-15-32,33-18-16-31(17-19-33)30-12-6-2-7-13-30)34-20-23-36(24-21-34,25-22-34)26-27-38-28-29-10-4-1-5-11-29/h1-19,37H,20-28H2/q+1
InChIKeyJCYOIHLURLKYJR-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.81
Rot. Bonds9

About phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol

phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol (PubChem CID 142486876) has the molecular formula C35H38NO2+ and a molecular weight of 504.69 g/mol. Its IUPAC name is phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol.

Molecular Properties

Compound Namephenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
PubChem CID142486876
Molecular FormulaC35H38NO2+
Molecular Weight504.69 g/mol
Exact Mass504.29
IUPAC Namephenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
SMILESOC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C35H38NO2/c37-35(32-14-8-3-9-15-32,33-18-16-31(17-19-33)30-12-6-2-7-13-30)34-20-23-36(24-21-34,25-22-34)26-27-38-28-29-10-4-1-5-11-29/h1-19,37H,20-28H2/q+1
InChIKeyJCYOIHLURLKYJR-UHFFFAOYSA-N
XLogP6.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 42626092
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 11705920
2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile
CID 42626013
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-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411139
6-[(4-phenylphenyl)methoxy]hexan-1-amine
CID 22237387
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
1-(cyclopropylmethoxymethyl)-4-phenylbenzene
CID 59259711
1-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90046930
6-[(4-phenylphenyl)methoxy]hexan-2-one
CID 67703506

Frequently Asked Questions

What is the IUPAC name of phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol?
The IUPAC name of phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol (CID 142486876) is phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol.
What is the SMILES notation for phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol?
The canonical SMILES for phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol is OC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.
What is the InChIKey of phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol?
The InChIKey is JCYOIHLURLKYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NO2/c37-35(32-14-8-3-9-15-32,33-18-16-31(17-19-33)30-12-6-2-7-13-30)34-20-23-36(24-21-34,25-22-34)26-27-38-28-29-10-4-1-5-11-29/h1-19,37H,20-28H2/q+1.
What are the key properties of phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol?
phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol has a molecular weight of 504.69 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol is sourced from PubChem (CID 142486876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).