[5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride

C32H34ClN3O3 — CID 44816904

About [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride

[5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride (PubChem CID 44816904) has the molecular formula C32H34ClN3O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride.

Molecular Properties

• Compound Name: [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
• PubChem CID: 44816904
• Molecular Formula: C32H34ClN3O3
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.23
• IUPAC Name: [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
• SMILES: OC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Oc2ccc4c(c2)CCC4)C3)n1.[Cl-]
• InChI: InChI=1S/C32H34N3O3.ClH/c36-32(26-10-3-1-4-11-26,27-12-5-2-6-13-27)31-33-30(38-34-31)22-35-18-16-24(17-19-35)29(21-35)37-28-15-14-23-8-7-9-25(23)20-28;/h1-6,10-15,20,24,29,36H,7-9,16-19,21-22H2;1H/q+1;/p-1/t24?,29-,35?;/m0./s1
• InChIKey: QJCJIZKOLUPLDZ-LYKCHTKKSA-M
• XLogP: 2.03
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?

The IUPAC name of [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride (CID 44816904) is [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-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-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?

The canonical SMILES for [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride is OC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Oc2ccc4c(c2)CCC4)C3)n1.[Cl-].

What is the InChIKey of [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?

The InChIKey is QJCJIZKOLUPLDZ-LYKCHTKKSA-M. The full InChI is InChI=1S/C32H34N3O3.ClH/c36-32(26-10-3-1-4-11-26,27-12-5-2-6-13-27)31-33-30(38-34-31)22-35-18-16-24(17-19-35)29(21-35)37-28-15-14-23-8-7-9-25(23)20-28;/h1-6,10-15,20,24,29,36H,7-9,16-19,21-22H2;1H/q+1;/p-1/t24?,29-,35?;/m0./s1.

What are the key properties of [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?

[5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride has a molecular weight of 544.10 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3R)-3-(2,3-dihydro-1H-inden-5-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride is sourced from PubChem (CID 44816904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).