4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide

C30H33BrN2O2 — CID 11512118

IUPAC4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide
SMILESN#Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C30H33N2O2.BrH/c31-23-25-11-13-26(14-12-25)24-34-22-21-32-18-15-29(16-19-32,17-20-32)30(33,27-7-3-1-4-8-27)28-9-5-2-6-10-28;/h1-14,33H,15-22,24H2;1H/q+1;/p-1
InChIKeyLEMBXLWSTKZAQB-UHFFFAOYSA-M
MW533.51 g/mol
LogP2.02
Rot. Bonds8

About 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide

4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide (PubChem CID 11512118) has the molecular formula C30H33BrN2O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide.

Molecular Properties

Compound Name4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide
PubChem CID11512118
Molecular FormulaC30H33BrN2O2
Molecular Weight533.51 g/mol
Exact Mass532.17
IUPAC Name4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide
SMILESN#Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C30H33N2O2.BrH/c31-23-25-11-13-26(14-12-25)24-34-22-21-32-18-15-29(16-19-32,17-20-32)30(33,27-7-3-1-4-8-27)28-9-5-2-6-10-28;/h1-14,33H,15-22,24H2;1H/q+1;/p-1
InChIKeyLEMBXLWSTKZAQB-UHFFFAOYSA-M
XLogP2.02
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide?
The IUPAC name of 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide (CID 11512118) is 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide.
What is the SMILES notation for 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide?
The canonical SMILES for 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide is N#Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-].
What is the InChIKey of 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide?
The InChIKey is LEMBXLWSTKZAQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N2O2.BrH/c31-23-25-11-13-26(14-12-25)24-34-22-21-32-18-15-29(16-19-32,17-20-32)30(33,27-7-3-1-4-8-27)28-9-5-2-6-10-28;/h1-14,33H,15-22,24H2;1H/q+1;/p-1.
What are the key properties of 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide?
4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide has a molecular weight of 533.51 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]benzonitrile bromide is sourced from PubChem (CID 11512118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).