3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium

C23H38NO3+ — CID 7377908

IUPAC3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C23H38NO3/c1-4-24(5-2,6-3)18-13-19-27-22(25)23(26,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,26H,4-6,8,11-13,16-19H2,1-3H3/q+1/t23-/m0/s1
InChIKeyXMIWOWDHZRSTMW-QHCPKHFHSA-N
MW376.56 g/mol
LogP4.26
Rot. Bonds10

About 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium

3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium (PubChem CID 7377908) has the molecular formula C23H38NO3+ and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
PubChem CID7377908
Molecular FormulaC23H38NO3+
Molecular Weight376.56 g/mol
Exact Mass376.28
IUPAC Name3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C23H38NO3/c1-4-24(5-2,6-3)18-13-19-27-22(25)23(26,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,26H,4-6,8,11-13,16-19H2,1-3H3/q+1/t23-/m0/s1
InChIKeyXMIWOWDHZRSTMW-QHCPKHFHSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 54.26
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-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethyl-(2-propylpentanoyloxymethyl)azanium
CID 3095366
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
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-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium?
The IUPAC name of 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium (CID 7377908) is 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium.
What is the SMILES notation for 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium?
The canonical SMILES for 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium is CC[N+](CC)(CC)CCCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium?
The InChIKey is XMIWOWDHZRSTMW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H38NO3/c1-4-24(5-2,6-3)18-13-19-27-22(25)23(26,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,26H,4-6,8,11-13,16-19H2,1-3H3/q+1/t23-/m0/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium?
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium has a molecular weight of 376.56 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium is sourced from PubChem (CID 7377908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).