5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C22H32NO3+ — CID 3059296

IUPAC5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CC[N+]2(CCCC2)C1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H32NO3/c24-21(26-20-13-16-23(17-20)14-7-8-15-23)22(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-4,9-10,19-20,25H,2,5-8,11-17H2/q+1
InChIKeyAYGYJDXBBKZOJL-UHFFFAOYSA-N
MW358.50 g/mol
LogP3.38
Rot. Bonds4

About 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 3059296) has the molecular formula C22H32NO3+ and a molecular weight of 358.50 g/mol. Its IUPAC name is 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID3059296
Molecular FormulaC22H32NO3+
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CC[N+]2(CCCC2)C1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H32NO3/c24-21(26-20-13-16-23(17-20)14-7-8-15-23)22(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-4,9-10,19-20,25H,2,5-8,11-17H2/q+1
InChIKeyAYGYJDXBBKZOJL-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 3059297
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate
CID 70591199

Frequently Asked Questions

What is the IUPAC name of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 3059296) is 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OC1CC[N+]2(CCCC2)C1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is AYGYJDXBBKZOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO3/c24-21(26-20-13-16-23(17-20)14-7-8-15-23)22(25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1,3-4,9-10,19-20,25H,2,5-8,11-17H2/q+1.
What are the key properties of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 358.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 3059296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).