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

C22H30INO2 — CID 25233

IUPAC1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide
SMILESCCC[NH+](CCC)C(C)COc1ccccc1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C22H29NO2.HI/c1-4-15-23(16-5-2)18(3)17-25-21-14-10-9-13-20(21)22(24)19-11-7-6-8-12-19;/h6-14,18H,4-5,15-17H2,1-3H3;1H
InChIKeyRCNOSIFVZRMVDJ-UHFFFAOYSA-N
MW467.39 g/mol
LogP0.39
Rot. Bonds10

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

1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide (PubChem CID 25233) has the molecular formula C22H30INO2 and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide.

Molecular Properties

Compound Name1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide
PubChem CID25233
Molecular FormulaC22H30INO2
Molecular Weight467.39 g/mol
Exact Mass467.13
IUPAC Name1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide
SMILESCCC[NH+](CCC)C(C)COc1ccccc1C(=O)c1ccccc1.[I-]
InChIInChI=1S/C22H29NO2.HI/c1-4-15-23(16-5-2)18(3)17-25-21-14-10-9-13-20(21)22(24)19-11-7-6-8-12-19;/h6-14,18H,4-5,15-17H2,1-3H3;1H
InChIKeyRCNOSIFVZRMVDJ-UHFFFAOYSA-N
XLogP0.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 50.39
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-dipropylazanium iodide?
The IUPAC name of 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide (CID 25233) is 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide.
What is the SMILES notation for 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide?
The canonical SMILES for 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide is CCC[NH+](CCC)C(C)COc1ccccc1C(=O)c1ccccc1.[I-].
What is the InChIKey of 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide?
The InChIKey is RCNOSIFVZRMVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.HI/c1-4-15-23(16-5-2)18(3)17-25-21-14-10-9-13-20(21)22(24)19-11-7-6-8-12-19;/h6-14,18H,4-5,15-17H2,1-3H3;1H.
What are the key properties of 1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide?
1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium iodide has a molecular weight of 467.39 g/mol, XLogP of 0.39, 10 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-dipropylazanium iodide is sourced from PubChem (CID 25233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).