1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide

C24H34INO2 — CID 25235

IUPAC1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide
SMILESCCCC[NH+](CCCC)C(C)COc1ccccc1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C24H33NO2.HI/c1-4-6-17-25(18-7-5-2)20(3)19-27-23-16-12-11-15-22(23)24(26)21-13-9-8-10-14-21;/h8-16,20H,4-7,17-19H2,1-3H3;1H
InChIKeyYJIPPFSUCLKWIF-UHFFFAOYSA-N
MW495.45 g/mol
LogP1.17
Rot. Bonds12

About 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide

1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide (PubChem CID 25235) has the molecular formula C24H34INO2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide.

Molecular Properties

Compound Name1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide
PubChem CID25235
Molecular FormulaC24H34INO2
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide
SMILESCCCC[NH+](CCCC)C(C)COc1ccccc1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C24H33NO2.HI/c1-4-6-17-25(18-7-5-2)20(3)19-27-23-16-12-11-15-22(23)24(26)21-13-9-8-10-14-21;/h8-16,20H,4-7,17-19H2,1-3H3;1H
InChIKeyYJIPPFSUCLKWIF-UHFFFAOYSA-N
XLogP1.17
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide?
The IUPAC name of 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide (CID 25235) is 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide.
What is the SMILES notation for 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide?
The canonical SMILES for 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide is CCCC[NH+](CCCC)C(C)COc1ccccc1C(=O)c1ccccc1.[I-].
What is the InChIKey of 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide?
The InChIKey is YJIPPFSUCLKWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2.HI/c1-4-6-17-25(18-7-5-2)20(3)19-27-23-16-12-11-15-22(23)24(26)21-13-9-8-10-14-21;/h8-16,20H,4-7,17-19H2,1-3H3;1H.
What are the key properties of 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide?
1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide has a molecular weight of 495.45 g/mol, XLogP of 1.17, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium iodide is sourced from PubChem (CID 25235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).