[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate

C26H30NO3S2+ — CID 154068845

IUPAC[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
SMILESO=C(O[C@@H]1CC2CC[N+]1(CCCc1ccccc1)CC2)C(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C26H30NO3S2/c28-25(26(29,22-10-15-31-18-22)23-11-16-32-19-23)30-24-17-21-8-13-27(24,14-9-21)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,10-11,15-16,18-19,21,24,29H,4,7-9,12-14,17H2/q+1/t21?,24-,27?/m1/s1
InChIKeyHKHNSBQVQRJJAC-DSYMUFTKSA-N
MW468.66 g/mol
LogP5.18
Rot. Bonds8

About [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate

[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate (PubChem CID 154068845) has the molecular formula C26H30NO3S2+ and a molecular weight of 468.66 g/mol. Its IUPAC name is [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
PubChem CID154068845
Molecular FormulaC26H30NO3S2+
Molecular Weight468.66 g/mol
Exact Mass468.17
IUPAC Name[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
SMILESO=C(O[C@@H]1CC2CC[N+]1(CCCc1ccccc1)CC2)C(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C26H30NO3S2/c28-25(26(29,22-10-15-31-18-22)23-11-16-32-19-23)30-24-17-21-8-13-27(24,14-9-21)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,10-11,15-16,18-19,21,24,29H,4,7-9,12-14,17H2/q+1/t21?,24-,27?/m1/s1
InChIKeyHKHNSBQVQRJJAC-DSYMUFTKSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.18
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

[(2R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
CID 69459268
[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 154068864
[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 157187766
[(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 154068854
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[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
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
CID 150822716
4-[(2-hydroxy-2-phenyl-2-thiophen-3-ylacetyl)oxymethyl]piperidine-1-carboxylic acid
CID 71093394
[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902221
[1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 155542840
[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11191882

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The IUPAC name of [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate (CID 154068845) is [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The canonical SMILES for [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate is O=C(O[C@@H]1CC2CC[N+]1(CCCc1ccccc1)CC2)C(O)(c1ccsc1)c1ccsc1.
What is the InChIKey of [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
The InChIKey is HKHNSBQVQRJJAC-DSYMUFTKSA-N. The full InChI is InChI=1S/C26H30NO3S2/c28-25(26(29,22-10-15-31-18-22)23-11-16-32-19-23)30-24-17-21-8-13-27(24,14-9-21)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,10-11,15-16,18-19,21,24,29H,4,7-9,12-14,17H2/q+1/t21?,24-,27?/m1/s1.
What are the key properties of [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate?
[(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate has a molecular weight of 468.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate is sourced from PubChem (CID 154068845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).