2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium

C26H42NO5+ — CID 3095366

IUPAC2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
SMILESCCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H42NO5/c1-5-12-21(13-6-2)24(28)32-20-27(3,4)18-19-31-25(29)26(30,23-16-10-11-17-23)22-14-8-7-9-15-22/h7-9,14-15,21,23,30H,5-6,10-13,16-20H2,1-4H3/q+1
InChIKeyOFXFCIJROMJWPW-UHFFFAOYSA-N
MW448.62 g/mol
LogP4.40
Rot. Bonds13

About 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium

2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium (PubChem CID 3095366) has the molecular formula C26H42NO5+ and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium.

Molecular Properties

Compound Name2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
PubChem CID3095366
Molecular FormulaC26H42NO5+
Molecular Weight448.62 g/mol
Exact Mass448.31
IUPAC Name2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
SMILESCCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H42NO5/c1-5-12-21(13-6-2)24(28)32-20-27(3,4)18-19-31-25(29)26(30,23-16-10-11-17-23)22-14-8-7-9-15-22/h7-9,14-15,21,23,30H,5-6,10-13,16-20H2,1-4H3/q+1
InChIKeyOFXFCIJROMJWPW-UHFFFAOYSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 54.40
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide
CID 163331616
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
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
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium?
The IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium (CID 3095366) is 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium.
What is the SMILES notation for 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium?
The canonical SMILES for 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium is CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium?
The InChIKey is OFXFCIJROMJWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42NO5/c1-5-12-21(13-6-2)24(28)32-20-27(3,4)18-19-31-25(29)26(30,23-16-10-11-17-23)22-14-8-7-9-15-22/h7-9,14-15,21,23,30H,5-6,10-13,16-20H2,1-4H3/q+1.
What are the key properties of 2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium?
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium has a molecular weight of 448.62 g/mol, XLogP of 4.40, 13 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-dimethyl-(2-propylpentanoyloxymethyl)azanium is sourced from PubChem (CID 3095366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).