cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol

C31H39N2O3+ — CID 74385433

About cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol

cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol (PubChem CID 74385433) has the molecular formula C31H39N2O3+ and a molecular weight of 487.66 g/mol. Its IUPAC name is cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol.

Molecular Properties

• Compound Name: cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol
• PubChem CID: 74385433
• Molecular Formula: C31H39N2O3+
• Molecular Weight: 487.66 g/mol
• Exact Mass: 487.30
• IUPAC Name: cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol
• SMILES: OC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)C(OCc2ccccc2)C3)on1)C1CCCCC1
• InChI: InChI=1S/C31H39N2O3/c34-31(26-12-6-2-7-13-26,27-14-8-3-9-15-27)30-20-28(36-32-30)21-33-18-16-25(17-19-33)29(22-33)35-23-24-10-4-1-5-11-24/h1-2,4-7,10-13,20,25,27,29,34H,3,8-9,14-19,21-23H2/q+1
• InChIKey: FFIUUBCISQRXSO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol?

The IUPAC name of cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol (CID 74385433) is cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol.

What is the SMILES notation for cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol?

The canonical SMILES for cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol is OC(c1ccccc1)(c1cc(C[N+]23CCC(CC2)C(OCc2ccccc2)C3)on1)C1CCCCC1.

What is the InChIKey of cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol?

The InChIKey is FFIUUBCISQRXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N2O3/c34-31(26-12-6-2-7-13-26,27-14-8-3-9-15-27)30-20-28(36-32-30)21-33-18-16-25(17-19-33)29(22-33)35-23-24-10-4-1-5-11-24/h1-2,4-7,10-13,20,25,27,29,34H,3,8-9,14-19,21-23H2/q+1.

What are the key properties of cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol?

cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol has a molecular weight of 487.66 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,2-oxazol-3-yl]methanol is sourced from PubChem (CID 74385433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).