[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide

C26H29INO3P — CID 10940710

IUPAC[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide
SMILESCOC(=O)C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C26H28NO3P.HI/c1-26(2,3)25(29)27-23(24(28)30-4)31(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;/h5-19,23H,1-4H3;1H
InChIKeyZPWURTVBFLLYOZ-UHFFFAOYSA-N
MW561.40 g/mol
LogP0.65
Rot. Bonds6

About [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide

[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide (PubChem CID 10940710) has the molecular formula C26H29INO3P and a molecular weight of 561.40 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide
PubChem CID10940710
Molecular FormulaC26H29INO3P
Molecular Weight561.40 g/mol
Exact Mass561.09
IUPAC Name[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide
SMILESCOC(=O)C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C26H28NO3P.HI/c1-26(2,3)25(29)27-23(24(28)30-4)31(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;/h5-19,23H,1-4H3;1H
InChIKeyZPWURTVBFLLYOZ-UHFFFAOYSA-N
XLogP0.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide?
The IUPAC name of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide (CID 10940710) is [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide.
What is the SMILES notation for [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide?
The canonical SMILES for [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide is COC(=O)C(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide?
The InChIKey is ZPWURTVBFLLYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28NO3P.HI/c1-26(2,3)25(29)27-23(24(28)30-4)31(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;/h5-19,23H,1-4H3;1H.
What are the key properties of [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide?
[1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide has a molecular weight of 561.40 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium iodide is sourced from PubChem (CID 10940710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).