[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate

C26H28NO3S2+ — CID 66592903

IUPAC[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
SMILESO=C(OC1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C26H28NO3S2/c28-25(26(29,22-10-15-31-18-22)23-11-16-32-19-23)30-24-17-27(13-8-21(24)9-14-27)12-4-7-20-5-2-1-3-6-20/h1-7,10-11,15-16,18-19,21,24,29H,8-9,12-14,17H2/q+1/b7-4+
InChIKeyDCOJCPMKTAZMKW-QPJJXVBHSA-N
MW466.65 g/mol
LogP4.91
Rot. Bonds7

About [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate

[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate (PubChem CID 66592903) has the molecular formula C26H28NO3S2+ and a molecular weight of 466.65 g/mol. Its IUPAC name is [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate.

Molecular Properties

Compound Name[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
PubChem CID66592903
Molecular FormulaC26H28NO3S2+
Molecular Weight466.65 g/mol
Exact Mass466.15
IUPAC Name[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
SMILESO=C(OC1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C26H28NO3S2/c28-25(26(29,22-10-15-31-18-22)23-11-16-32-19-23)30-24-17-27(13-8-21(24)9-14-27)12-4-7-20-5-2-1-3-6-20/h1-7,10-11,15-16,18-19,21,24,29H,8-9,12-14,17H2/q+1/b7-4+
InChIKeyDCOJCPMKTAZMKW-QPJJXVBHSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 11642451
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 87436873
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 11642553
[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 66592174
[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate
CID 67544620
[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 66592621
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67496127
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-(4-anilino-4-oxobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497589

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The IUPAC name of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate (CID 66592903) is [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate.
What is the SMILES notation for [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The canonical SMILES for [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate is O=C(OC1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.
What is the InChIKey of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The InChIKey is DCOJCPMKTAZMKW-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H28NO3S2/c28-25(26(29,22-10-15-31-18-22)23-11-16-32-19-23)30-24-17-27(13-8-21(24)9-14-27)12-4-7-20-5-2-1-3-6-20/h1-7,10-11,15-16,18-19,21,24,29H,8-9,12-14,17H2/q+1/b7-4+.
What are the key properties of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate has a molecular weight of 466.65 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate is sourced from PubChem (CID 66592903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).