9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide

C31H31BrN2O3 — CID 74944875

About 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide

9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide (PubChem CID 74944875) has the molecular formula C31H31BrN2O3 and a molecular weight of 559.50 g/mol. Its IUPAC name is 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide.

Molecular Properties

• Compound Name: 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
• PubChem CID: 74944875
• Molecular Formula: C31H31BrN2O3
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.15
• IUPAC Name: 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
• SMILES: OC1(c2ncc(C[N+]34CCC(CC3)C(OCc3ccccc3)C4)o2)c2ccccc2-c2ccccc21.[Br-]
• InChI: InChI=1S/C31H31N2O3.BrH/c34-31(27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)30-32-18-24(36-30)19-33-16-14-23(15-17-33)29(20-33)35-21-22-8-2-1-3-9-22;/h1-13,18,23,29,34H,14-17,19-21H2;1H/q+1;/p-1
• InChIKey: XLLBHMPHGKCVNJ-UHFFFAOYSA-M
• XLogP: 2.27
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	2.27
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 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide?

The IUPAC name of 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide (CID 74944875) is 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide.

What is the SMILES notation for 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide?

The canonical SMILES for 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide is OC1(c2ncc(C[N+]34CCC(CC3)C(OCc3ccccc3)C4)o2)c2ccccc2-c2ccccc21.[Br-].

What is the InChIKey of 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide?

The InChIKey is XLLBHMPHGKCVNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31N2O3.BrH/c34-31(27-12-6-4-10-25(27)26-11-5-7-13-28(26)31)30-32-18-24(36-30)19-33-16-14-23(15-17-33)29(20-33)35-21-22-8-2-1-3-9-22;/h1-13,18,23,29,34H,14-17,19-21H2;1H/q+1;/p-1.

What are the key properties of 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide?

9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide has a molecular weight of 559.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide is sourced from PubChem (CID 74944875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).