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

C16H24NO2+ — CID 91810704

IUPAC(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2
InChIInChI=1S/C16H24NO2/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/q+1/t14?,16-,17?/m0/s1
InChIKeyWQILVIJJDPSYPO-WIHSUSGWSA-N
MW262.37 g/mol
LogP2.06
Rot. Bonds5

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

(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 91810704) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID91810704
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2
InChIInChI=1S/C16H24NO2/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/q+1/t14?,16-,17?/m0/s1
InChIKeyWQILVIJJDPSYPO-WIHSUSGWSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol (CID 91810704) is (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol is O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2.
What is the InChIKey of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is WQILVIJJDPSYPO-WIHSUSGWSA-N. The full InChI is InChI=1S/C16H24NO2/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/q+1/t14?,16-,17?/m0/s1.
What are the key properties of (3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol?
(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 262.37 g/mol, XLogP of 2.06, 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 is sourced from PubChem (CID 91810704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).