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

IUPAC9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
SMILESOC1(c2ncc(C[N+]34CCC(CC3)C(OCc3ccccc3)C4)o2)c2ccccc2-c2ccccc21.[Br-]
InChIInChI=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
InChIKeyXLLBHMPHGKCVNJ-UHFFFAOYSA-M
MW559.50 g/mol
LogP2.27
Rot. Bonds6

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 Name9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
PubChem CID74944875
Molecular FormulaC31H31BrN2O3
Molecular Weight559.50 g/mol
Exact Mass558.15
IUPAC Name9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
SMILESOC1(c2ncc(C[N+]34CCC(CC3)C(OCc3ccccc3)C4)o2)c2ccccc2-c2ccccc21.[Br-]
InChIInChI=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
InChIKeyXLLBHMPHGKCVNJ-UHFFFAOYSA-M
XLogP2.27
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).