[5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol

C32H33N2O5+ — CID 44816387

About [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol

[5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (PubChem CID 44816387) has the molecular formula C32H33N2O5+ and a molecular weight of 525.63 g/mol. Its IUPAC name is [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.

Molecular Properties

• Compound Name: [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
• PubChem CID: 44816387
• Molecular Formula: C32H33N2O5+
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.24
• IUPAC Name: [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol
• SMILES: OC(c1ccccc1)(c1ccccc1)c1cc(C[N+]23CCC(CC2)[C@@H](Oc2ccc4c(c2)OCCO4)C3)on1
• InChI: InChI=1S/C32H33N2O5/c35-32(24-7-3-1-4-8-24,25-9-5-2-6-10-25)31-20-27(39-33-31)21-34-15-13-23(14-16-34)30(22-34)38-26-11-12-28-29(19-26)37-18-17-36-28/h1-12,19-20,23,30,35H,13-18,21-22H2/q+1/t23?,30-,34?/m0/s1
• InChIKey: GFKYVYGDEBOORY-DKPHKJOMSA-N
• XLogP: 4.92
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?

The IUPAC name of [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol (CID 44816387) is [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol.

What is the SMILES notation for [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?

The canonical SMILES for [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1cc(C[N+]23CCC(CC2)[C@@H](Oc2ccc4c(c2)OCCO4)C3)on1.

What is the InChIKey of [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?

The InChIKey is GFKYVYGDEBOORY-DKPHKJOMSA-N. The full InChI is InChI=1S/C32H33N2O5/c35-32(24-7-3-1-4-8-24,25-9-5-2-6-10-25)31-20-27(39-33-31)21-34-15-13-23(14-16-34)30(22-34)38-26-11-12-28-29(19-26)37-18-17-36-28/h1-12,19-20,23,30,35H,13-18,21-22H2/q+1/t23?,30-,34?/m0/s1.

What are the key properties of [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol?

[5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol has a molecular weight of 525.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 44816387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).