2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile

C30H33N2O+ — CID 42626013

IUPAC2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C30H33N2O/c31-25-30(27-12-6-2-7-13-27,28-14-8-3-9-15-28)29-16-19-32(20-17-29,21-18-29)22-23-33-24-26-10-4-1-5-11-26/h1-15H,16-24H2/q+1
InChIKeyUMLMEOFRHWWPDV-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.71
Rot. Bonds8

About 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile

2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile (PubChem CID 42626013) has the molecular formula C30H33N2O+ and a molecular weight of 437.61 g/mol. Its IUPAC name is 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile.

Molecular Properties

Compound Name2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile
PubChem CID42626013
Molecular FormulaC30H33N2O+
Molecular Weight437.61 g/mol
Exact Mass437.26
IUPAC Name2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIInChI=1S/C30H33N2O/c31-25-30(27-12-6-2-7-13-27,28-14-8-3-9-15-28)29-16-19-32(20-17-29,21-18-29)22-23-33-24-26-10-4-1-5-11-26/h1-15H,16-24H2/q+1
InChIKeyUMLMEOFRHWWPDV-UHFFFAOYSA-N
XLogP5.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
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

2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile
CID 11676572
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
3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide
CID 70681419
3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 66692100
2-cyano-2-phenyl-5-phenylmethoxypentanoic acid
CID 150200116
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
1-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
CID 97033912
1,4-bis(2-phenylmethoxyethyl)piperazine-1,4-diium
CID 7366089
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
2-phenyl-2-phenylmethoxypropanenitrile
CID 162364617

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile?
The IUPAC name of 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile (CID 42626013) is 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile.
What is the SMILES notation for 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile?
The canonical SMILES for 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile is N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.
What is the InChIKey of 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile?
The InChIKey is UMLMEOFRHWWPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O/c31-25-30(27-12-6-2-7-13-27,28-14-8-3-9-15-28)29-16-19-32(20-17-29,21-18-29)22-23-33-24-26-10-4-1-5-11-26/h1-15H,16-24H2/q+1.
What are the key properties of 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile?
2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile has a molecular weight of 437.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile is sourced from PubChem (CID 42626013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).