(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide

C16H24BrNO2 — CID 91810703

IUPAC(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESO[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2.[Br-]
InChIInChI=1S/C16H24NO2.BrH/c18-16-13-17(10-7-14(16)8-11-17)9-4-12-19-15-5-2-1-3-6-15;/h1-3,5-6,14,16,18H,4,7-13H2;1H/q+1;/p-1/t14?,16-,17?;/m0./s1
InChIKeyOVZUMPBMNBEYDM-FPSFNUPFSA-M
MW342.28 g/mol
LogP-0.94
Rot. Bonds5

About (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide

(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide (PubChem CID 91810703) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide.

Molecular Properties

Compound Name(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide
PubChem CID91810703
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESO[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2.[Br-]
InChIInChI=1S/C16H24NO2.BrH/c18-16-13-17(10-7-14(16)8-11-17)9-4-12-19-15-5-2-1-3-6-15;/h1-3,5-6,14,16,18H,4,7-13H2;1H/q+1;/p-1/t14?,16-,17?;/m0./s1
InChIKeyOVZUMPBMNBEYDM-FPSFNUPFSA-M
XLogP-0.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 5-0.94
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'}

Analyze (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The IUPAC name of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide (CID 91810703) is (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide.
What is the SMILES notation for (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The canonical SMILES for (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide is O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2.[Br-].
What is the InChIKey of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The InChIKey is OVZUMPBMNBEYDM-FPSFNUPFSA-M. The full InChI is InChI=1S/C16H24NO2.BrH/c18-16-13-17(10-7-14(16)8-11-17)9-4-12-19-15-5-2-1-3-6-15;/h1-3,5-6,14,16,18H,4,7-13H2;1H/q+1;/p-1/t14?,16-,17?;/m0./s1.
What are the key properties of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide has a molecular weight of 342.28 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol bromide is sourced from PubChem (CID 91810703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).