9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide

C22H24INO3 — CID 44816826

IUPAC9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)OC1c3ccccc3-c3ccccc31)C2.[I-]
InChIInChI=1S/C22H24NO3.HI/c1-23-12-10-15(11-13-23)20(14-23)25-22(24)26-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;/h2-9,15,20-21H,10-14H2,1H3;1H/q+1;/p-1/t15?,20-,23?;/m0./s1
InChIKeyNHHOXBLILSEJGI-WZJIEEEESA-M
MW477.34 g/mol
LogP1.15
Rot. Bonds2

About 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide

9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide (PubChem CID 44816826) has the molecular formula C22H24INO3 and a molecular weight of 477.34 g/mol. Its IUPAC name is 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide.

Molecular Properties

Compound Name9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide
PubChem CID44816826
Molecular FormulaC22H24INO3
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Name9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)OC1c3ccccc3-c3ccccc31)C2.[I-]
InChIInChI=1S/C22H24NO3.HI/c1-23-12-10-15(11-13-23)20(14-23)25-22(24)26-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;/h2-9,15,20-21H,10-14H2,1H3;1H/q+1;/p-1/t15?,20-,23?;/m0./s1
InChIKeyNHHOXBLILSEJGI-WZJIEEEESA-M
XLogP1.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide?
The IUPAC name of 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide (CID 44816826) is 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide.
What is the SMILES notation for 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide?
The canonical SMILES for 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide is C[N+]12CCC(CC1)[C@@H](OC(=O)OC1c3ccccc3-c3ccccc31)C2.[I-].
What is the InChIKey of 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide?
The InChIKey is NHHOXBLILSEJGI-WZJIEEEESA-M. The full InChI is InChI=1S/C22H24NO3.HI/c1-23-12-10-15(11-13-23)20(14-23)25-22(24)26-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21;/h2-9,15,20-21H,10-14H2,1H3;1H/q+1;/p-1/t15?,20-,23?;/m0./s1.
What are the key properties of 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide?
9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide has a molecular weight of 477.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate iodide is sourced from PubChem (CID 44816826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).