(3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol

C16H24NO3+ — CID 91827137

IUPAC(3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESOc1ccc(OCCC[N+]23CCC(CC2)[C@@H](O)C3)cc1
InChIInChI=1S/C16H23NO3/c18-14-2-4-15(5-3-14)20-11-1-8-17-9-6-13(7-10-17)16(19)12-17/h2-5,13,16,19H,1,6-12H2/p+1/t13?,16-,17?/m0/s1
InChIKeyGEEJJFZMTJKMFZ-PWZRNIHTSA-O
MW278.37 g/mol
LogP1.76
Rot. Bonds5

About (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol

(3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol (PubChem CID 91827137) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol
PubChem CID91827137
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name(3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol
SMILESOc1ccc(OCCC[N+]23CCC(CC2)[C@@H](O)C3)cc1
InChIInChI=1S/C16H23NO3/c18-14-2-4-15(5-3-14)20-11-1-8-17-9-6-13(7-10-17)16(19)12-17/h2-5,13,16,19H,1,6-12H2/p+1/t13?,16-,17?/m0/s1
InChIKeyGEEJJFZMTJKMFZ-PWZRNIHTSA-O
XLogP1.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
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 (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol (CID 91827137) is (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol is Oc1ccc(OCCC[N+]23CCC(CC2)[C@@H](O)C3)cc1.
What is the InChIKey of (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol?
The InChIKey is GEEJJFZMTJKMFZ-PWZRNIHTSA-O. The full InChI is InChI=1S/C16H23NO3/c18-14-2-4-15(5-3-14)20-11-1-8-17-9-6-13(7-10-17)16(19)12-17/h2-5,13,16,19H,1,6-12H2/p+1/t13?,16-,17?/m0/s1.
What are the key properties of (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol?
(3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol has a molecular weight of 278.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(4-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 91827137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).