2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide

C25H31FINO5 — CID 163331616

IUPAC2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide
SMILESC[N+](C)(CCOC(=O)C(O)(c1ccccc1)C1CCCC1)COC(=O)c1cccc(F)c1.[I-]
InChIInChI=1S/C25H31FNO5.HI/c1-27(2,18-32-23(28)19-9-8-14-22(26)17-19)15-16-31-24(29)25(30,21-12-6-7-13-21)20-10-4-3-5-11-20;/h3-5,8-11,14,17,21,30H,6-7,12-13,15-16,18H2,1-2H3;1H/q+1;/p-1
InChIKeyNOGDBALCWFWTBV-UHFFFAOYSA-M
MW571.43 g/mol
LogP0.64
Rot. Bonds9

About 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide

2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide (PubChem CID 163331616) has the molecular formula C25H31FINO5 and a molecular weight of 571.43 g/mol. Its IUPAC name is 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide.

Molecular Properties

Compound Name2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide
PubChem CID163331616
Molecular FormulaC25H31FINO5
Molecular Weight571.43 g/mol
Exact Mass571.12
IUPAC Name2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide
SMILESC[N+](C)(CCOC(=O)C(O)(c1ccccc1)C1CCCC1)COC(=O)c1cccc(F)c1.[I-]
InChIInChI=1S/C25H31FNO5.HI/c1-27(2,18-32-23(28)19-9-8-14-22(26)17-19)15-16-31-24(29)25(30,21-12-6-7-13-21)20-10-4-3-5-11-20;/h3-5,8-11,14,17,21,30H,6-7,12-13,15-16,18H2,1-2H3;1H/q+1;/p-1
InChIKeyNOGDBALCWFWTBV-UHFFFAOYSA-M
XLogP0.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
CID 3095366
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-fluorophenoxy)ethyl]-dimethylazanium
CID 154485269
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
2-[2-[2-cyclopentyl-2-hydroxy-2-[3-[3-[1-hydroxy-2-oxo-2-[2-oxo-2-[2-(triethylazaniumyl)ethoxy]ethoxy]-1-phenylethyl]cyclopentyl]phenyl]acetyl]oxyacetyl]oxyethyl-trimethylazanium
CID 156749233
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide?
The IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide (CID 163331616) is 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide.
What is the SMILES notation for 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide?
The canonical SMILES for 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide is C[N+](C)(CCOC(=O)C(O)(c1ccccc1)C1CCCC1)COC(=O)c1cccc(F)c1.[I-].
What is the InChIKey of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide?
The InChIKey is NOGDBALCWFWTBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31FNO5.HI/c1-27(2,18-32-23(28)19-9-8-14-22(26)17-19)15-16-31-24(29)25(30,21-12-6-7-13-21)20-10-4-3-5-11-20;/h3-5,8-11,14,17,21,30H,6-7,12-13,15-16,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide?
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide has a molecular weight of 571.43 g/mol, XLogP of 0.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide is sourced from PubChem (CID 163331616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).