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

C43H64N2O10+2 — CID 156749233

IUPAC2-[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
SMILESCC[N+](CC)(CC)CCOC(=O)COC(=O)C(O)(c1ccccc1)C1CCC(c2cccc(C(O)(C(=O)OCC(=O)OCC[N+](C)(C)C)C3CCCC3)c2)C1
InChIInChI=1S/C43H64N2O10/c1-7-45(8-2,9-3)25-27-53-39(47)31-55-41(49)43(51,34-17-11-10-12-18-34)37-23-22-33(29-37)32-16-15-21-36(28-32)42(50,35-19-13-14-20-35)40(48)54-30-38(46)52-26-24-44(4,5)6/h10-12,15-18,21,28,33,35,37,50-51H,7-9,13-14,19-20,22-27,29-31H2,1-6H3/q+2
InChIKeyKKXOLYGKENQNEK-UHFFFAOYSA-N
MW768.99 g/mol
LogP4.59
Rot. Bonds20

About 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

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 (PubChem CID 156749233) has the molecular formula C43H64N2O10+2 and a molecular weight of 768.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156749233
Molecular FormulaC43H64N2O10+2
Molecular Weight768.99 g/mol
Exact Mass768.45
IUPAC Name2-[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
SMILESCC[N+](CC)(CC)CCOC(=O)COC(=O)C(O)(c1ccccc1)C1CCC(c2cccc(C(O)(C(=O)OCC(=O)OCC[N+](C)(C)C)C3CCCC3)c2)C1
InChIInChI=1S/C43H64N2O10/c1-7-45(8-2,9-3)25-27-53-39(47)31-55-41(49)43(51,34-17-11-10-12-18-34)37-23-22-33(29-37)32-16-15-21-36(28-32)42(50,35-19-13-14-20-35)40(48)54-30-38(46)52-26-24-44(4,5)6/h10-12,15-18,21,28,33,35,37,50-51H,7-9,13-14,19-20,22-27,29-31H2,1-6H3/q+2
InChIKeyKKXOLYGKENQNEK-UHFFFAOYSA-N
XLogP4.59
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.99
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
CID 3095366
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide
CID 163331616
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 169445197
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[N+](CC)(CC)CCOC(=O)COC(=O)C(O)(c1ccccc1)C1CCC(c2cccc(C(O)(C(=O)OCC(=O)OCC[N+](C)(C)C)C3CCCC3)c2)C1.
What is the InChIKey of 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?
The InChIKey is KKXOLYGKENQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O10/c1-7-45(8-2,9-3)25-27-53-39(47)31-55-41(49)43(51,34-17-11-10-12-18-34)37-23-22-33(29-37)32-16-15-21-36(28-32)42(50,35-19-13-14-20-35)40(48)54-30-38(46)52-26-24-44(4,5)6/h10-12,15-18,21,28,33,35,37,50-51H,7-9,13-14,19-20,22-27,29-31H2,1-6H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 768.99 g/mol, XLogP of 4.59, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156749233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).