2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride

C22H28ClNO2 — CID 17387164

IUPAC2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride
SMILESOCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Cl-]
InChIInChI=1S/C22H28NO2.ClH/c24-16-15-23-13-11-18(12-14-23)21(17-23)22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,18,21,24-25H,11-17H2;1H/q+1;/p-1
InChIKeyVMHZHICCYZAULG-UHFFFAOYSA-M
MW373.92 g/mol
LogP-0.22
Rot. Bonds5

About 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride

2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride (PubChem CID 17387164) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride
PubChem CID17387164
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride
SMILESOCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Cl-]
InChIInChI=1S/C22H28NO2.ClH/c24-16-15-23-13-11-18(12-14-23)21(17-23)22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,18,21,24-25H,11-17H2;1H/q+1;/p-1
InChIKeyVMHZHICCYZAULG-UHFFFAOYSA-M
XLogP-0.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride?
The IUPAC name of 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride (CID 17387164) is 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride.
What is the SMILES notation for 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride?
The canonical SMILES for 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride is OCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Cl-].
What is the InChIKey of 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride?
The InChIKey is VMHZHICCYZAULG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO2.ClH/c24-16-15-23-13-11-18(12-14-23)21(17-23)22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,18,21,24-25H,11-17H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride?
2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride has a molecular weight of 373.92 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride is sourced from PubChem (CID 17387164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).