3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium

C22H36NO3+ — CID 3096350

IUPAC3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H36NO3/c1-4-23(3,5-2)17-12-18-26-21(24)22(25,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6,8-9,13-14,20,25H,4-5,7,10-12,15-18H2,1-3H3/q+1
InChIKeyHYOGOHCWSSHCPS-UHFFFAOYSA-N
MW362.53 g/mol
LogP3.87
Rot. Bonds9

About 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium

3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium (PubChem CID 3096350) has the molecular formula C22H36NO3+ and a molecular weight of 362.53 g/mol. Its IUPAC name is 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium.

Molecular Properties

Compound Name3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
PubChem CID3096350
Molecular FormulaC22H36NO3+
Molecular Weight362.53 g/mol
Exact Mass362.27
IUPAC Name3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H36NO3/c1-4-23(3,5-2)17-12-18-26-21(24)22(25,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6,8-9,13-14,20,25H,4-5,7,10-12,15-18H2,1-3H3/q+1
InChIKeyHYOGOHCWSSHCPS-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
CID 3095366
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-[(3-fluorobenzoyl)oxymethyl]-dimethylazanium iodide
CID 163331616

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium?
The IUPAC name of 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium (CID 3096350) is 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium.
What is the SMILES notation for 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium?
The canonical SMILES for 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium is CC[N+](C)(CC)CCCOC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium?
The InChIKey is HYOGOHCWSSHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO3/c1-4-23(3,5-2)17-12-18-26-21(24)22(25,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6,8-9,13-14,20,25H,4-5,7,10-12,15-18H2,1-3H3/q+1.
What are the key properties of 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium?
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium has a molecular weight of 362.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium is sourced from PubChem (CID 3096350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).