1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate

C18H22NO2S2+ — CID 118340186

IUPAC1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate
SMILESCC(C(=O)O[N+]12CCC(CC1)CC2)(c1cccs1)c1cccs1
InChIInChI=1S/C18H22NO2S2/c1-18(15-4-2-12-22-15,16-5-3-13-23-16)17(20)21-19-9-6-14(7-10-19)8-11-19/h2-5,12-14H,6-11H2,1H3/q+1
InChIKeyZXIMVYAXAOWKQV-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.20
Rot. Bonds4

About 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate

1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate (PubChem CID 118340186) has the molecular formula C18H22NO2S2+ and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate
PubChem CID118340186
Molecular FormulaC18H22NO2S2+
Molecular Weight348.51 g/mol
Exact Mass348.11
IUPAC Name1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate
SMILESCC(C(=O)O[N+]12CCC(CC1)CC2)(c1cccs1)c1cccs1
InChIInChI=1S/C18H22NO2S2/c1-18(15-4-2-12-22-15,16-5-3-13-23-16)17(20)21-19-9-6-14(7-10-19)8-11-19/h2-5,12-14H,6-11H2,1H3/q+1
InChIKeyZXIMVYAXAOWKQV-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
CID 91137322
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
CID 11283626
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
CID 72784913
[7-(dimethylamino)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90991115
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate (CID 118340186) is 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate is CC(C(=O)O[N+]12CCC(CC1)CC2)(c1cccs1)c1cccs1.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate?
The InChIKey is ZXIMVYAXAOWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2S2/c1-18(15-4-2-12-22-15,16-5-3-13-23-16)17(20)21-19-9-6-14(7-10-19)8-11-19/h2-5,12-14H,6-11H2,1H3/q+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate?
1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate has a molecular weight of 348.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate is sourced from PubChem (CID 118340186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).