(R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol

C29H41N2O4+ — CID 59226194

About (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol

(R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 59226194) has the molecular formula C29H41N2O4+ and a molecular weight of 481.66 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
• PubChem CID: 59226194
• Molecular Formula: C29H41N2O4+
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.31
• IUPAC Name: (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
• SMILES: O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OC2CCCCO2)C3)o1)C1CCCCC1
• InChI: InChI=1S/C29H41N2O4/c32-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)28-30-19-25(34-28)20-31-16-14-22(15-17-31)26(21-31)35-27-13-7-8-18-33-27/h1,3-4,9-10,19,22,24,26-27,32H,2,5-8,11-18,20-21H2/q+1/t22?,26-,27?,29-,31?/m0/s1
• InChIKey: JUFSQVUVJVWXIM-WUCCEPKOSA-N
• XLogP: 5.14
• TPSA: 64.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	5.14
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)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?

The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 59226194) is (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

What is the SMILES notation for (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?

The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OC2CCCCO2)C3)o1)C1CCCCC1.

What is the InChIKey of (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?

The InChIKey is JUFSQVUVJVWXIM-WUCCEPKOSA-N. The full InChI is InChI=1S/C29H41N2O4/c32-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)28-30-19-25(34-28)20-31-16-14-22(15-17-31)26(21-31)35-27-13-7-8-18-33-27/h1,3-4,9-10,19,22,24,26-27,32H,2,5-8,11-18,20-21H2/q+1/t22?,26-,27?,29-,31?/m0/s1.

What are the key properties of (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?

(R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol has a molecular weight of 481.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[5-[[(3R)-3-(oxan-2-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 59226194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).