[5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride

C28H34ClN3O3 — CID 44815018

IUPAC[5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
SMILESCC(C)=CCO[C@H]1C[N+]2(Cc3nc(C(O)(c4ccccc4)c4ccccc4)no3)CCC1CC2.[Cl-]
InChIInChI=1S/C28H34N3O3.ClH/c1-21(2)15-18-33-25-19-31(16-13-22(25)14-17-31)20-26-29-27(30-34-26)28(32,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-12,15,22,25,32H,13-14,16-20H2,1-2H3;1H/q+1;/p-1/t22?,25-,31?;/m0./s1
InChIKeyMOSWQFBGXFFMRY-BRKBLGTFSA-M
MW496.05 g/mol
LogP1.45
Rot. Bonds8

About [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride

[5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride (PubChem CID 44815018) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride.

Molecular Properties

Compound Name[5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
PubChem CID44815018
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name[5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
SMILESCC(C)=CCO[C@H]1C[N+]2(Cc3nc(C(O)(c4ccccc4)c4ccccc4)no3)CCC1CC2.[Cl-]
InChIInChI=1S/C28H34N3O3.ClH/c1-21(2)15-18-33-25-19-31(16-13-22(25)14-17-31)20-26-29-27(30-34-26)28(32,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-12,15,22,25,32H,13-14,16-20H2,1-2H3;1H/q+1;/p-1/t22?,25-,31?;/m0./s1
InChIKeyMOSWQFBGXFFMRY-BRKBLGTFSA-M
XLogP1.45
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?
The IUPAC name of [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride (CID 44815018) is [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride.
What is the SMILES notation for [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?
The canonical SMILES for [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride is CC(C)=CCO[C@H]1C[N+]2(Cc3nc(C(O)(c4ccccc4)c4ccccc4)no3)CCC1CC2.[Cl-].
What is the InChIKey of [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?
The InChIKey is MOSWQFBGXFFMRY-BRKBLGTFSA-M. The full InChI is InChI=1S/C28H34N3O3.ClH/c1-21(2)15-18-33-25-19-31(16-13-22(25)14-17-31)20-26-29-27(30-34-26)28(32,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-12,15,22,25,32H,13-14,16-20H2,1-2H3;1H/q+1;/p-1/t22?,25-,31?;/m0./s1.
What are the key properties of [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?
[5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride has a molecular weight of 496.05 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-(3-methylbut-2-enoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride is sourced from PubChem (CID 44815018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).