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

C30H32ClN3O2S — CID 44816017

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

[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride (PubChem CID 44816017) has the molecular formula C30H32ClN3O2S and a molecular weight of 534.13 g/mol. Its IUPAC name is [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride.

Molecular Properties

• Compound Name: [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride
• PubChem CID: 44816017
• Molecular Formula: C30H32ClN3O2S
• Molecular Weight: 534.13 g/mol
• Exact Mass: 533.19
• IUPAC Name: [5-[[(3R)-3-benzylsulfanyl-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](SCc2ccccc2)C3)n1.[Cl-]
• InChI: InChI=1S/C30H32N3O2S.ClH/c34-30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)29-31-28(35-32-29)21-33-18-16-24(17-19-33)27(20-33)36-22-23-10-4-1-5-11-23;/h1-15,24,27,34H,16-22H2;1H/q+1;/p-1/t24?,27-,33?;/m0./s1
• InChIKey: RMUSHQWMOIUZRN-UPDBXMIASA-M
• XLogP: 2.40
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.13
LogP ≤ 5	2.40
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-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?

The IUPAC name of [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride (CID 44816017) is [5-[[(3R)-3-benzylsulfanyl-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-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride?

The canonical SMILES for [5-[[(3R)-3-benzylsulfanyl-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](SCc2ccccc2)C3)n1.[Cl-].

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

The InChIKey is RMUSHQWMOIUZRN-UPDBXMIASA-M. The full InChI is InChI=1S/C30H32N3O2S.ClH/c34-30(25-12-6-2-7-13-25,26-14-8-3-9-15-26)29-31-28(35-32-29)21-33-18-16-24(17-19-33)27(20-33)36-22-23-10-4-1-5-11-23;/h1-15,24,27,34H,16-22H2;1H/q+1;/p-1/t24?,27-,33?;/m0./s1.

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

[5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride has a molecular weight of 534.13 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3R)-3-benzylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol chloride is sourced from PubChem (CID 44816017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).