(R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride

C29H35Cl2N3O2S — CID 44816902

About (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride

(R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride (PubChem CID 44816902) has the molecular formula C29H35Cl2N3O2S and a molecular weight of 560.59 g/mol. Its IUPAC name is (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride.

Molecular Properties

• Compound Name: (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride
• PubChem CID: 44816902
• Molecular Formula: C29H35Cl2N3O2S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 559.18
• IUPAC Name: (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride
• SMILES: O[C@](c1ccccc1)(c1nnc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(Cl)c2)C3)o1)C1CCCCC1.[Cl-]
• InChI: InChI=1S/C29H35ClN3O2S.ClH/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-32-28(35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23;/h1,3-4,7-9,12-13,18,21,23,26,34H,2,5-6,10-11,14-17,19-20H2;1H/q+1;/p-1/t21?,26-,29-,33?;/m0./s1
• InChIKey: CVLDHOFDWIQBIZ-YMVYVEQQSA-M
• XLogP: 3.44
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	3.44
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 (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride?

The IUPAC name of (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride (CID 44816902) is (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride.

What is the SMILES notation for (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride?

The canonical SMILES for (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride is O[C@](c1ccccc1)(c1nnc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(Cl)c2)C3)o1)C1CCCCC1.[Cl-].

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

The InChIKey is CVLDHOFDWIQBIZ-YMVYVEQQSA-M. The full InChI is InChI=1S/C29H35ClN3O2S.ClH/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-32-28(35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23;/h1,3-4,7-9,12-13,18,21,23,26,34H,2,5-6,10-11,14-17,19-20H2;1H/q+1;/p-1/t21?,26-,29-,33?;/m0./s1.

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

(R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride has a molecular weight of 560.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[5-[[(3R)-3-(3-chlorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-cyclohexyl-phenylmethanol chloride is sourced from PubChem (CID 44816902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).