[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate

C20H24NO2S2+ — CID 11363018

IUPAC[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate
SMILESC=CC[N+]12CCC(CC1)[C@@H](OC(=O)C(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H24NO2S2/c1-2-9-21-10-7-15(8-11-21)16(14-21)23-20(22)19(17-5-3-12-24-17)18-6-4-13-25-18/h2-6,12-13,15-16,19H,1,7-11,14H2/q+1/t15?,16-,21?/m0/s1
InChIKeyJHZYHMVHIVLEHC-TZQQIIETSA-N
MW374.55 g/mol
LogP4.28
Rot. Bonds6

About [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate (PubChem CID 11363018) has the molecular formula C20H24NO2S2+ and a molecular weight of 374.55 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate
PubChem CID11363018
Molecular FormulaC20H24NO2S2+
Molecular Weight374.55 g/mol
Exact Mass374.12
IUPAC Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate
SMILESC=CC[N+]12CCC(CC1)[C@@H](OC(=O)C(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H24NO2S2/c1-2-9-21-10-7-15(8-11-21)16(14-21)23-20(22)19(17-5-3-12-24-17)18-6-4-13-25-18/h2-6,12-13,15-16,19H,1,7-11,14H2/q+1/t15?,16-,21?/m0/s1
InChIKeyJHZYHMVHIVLEHC-TZQQIIETSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate
CID 11327814
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 11327813
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CID 143108908
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
CID 91286965
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 10301703
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
CID 10186820
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride
CID 46841671
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
CID 11283626
bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 44816997
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate?
The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate (CID 11363018) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate is C=CC[N+]12CCC(CC1)[C@@H](OC(=O)C(c1cccs1)c1cccs1)C2.
What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate?
The InChIKey is JHZYHMVHIVLEHC-TZQQIIETSA-N. The full InChI is InChI=1S/C20H24NO2S2/c1-2-9-21-10-7-15(8-11-21)16(14-21)23-20(22)19(17-5-3-12-24-17)18-6-4-13-25-18/h2-6,12-13,15-16,19H,1,7-11,14H2/q+1/t15?,16-,21?/m0/s1.
What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate?
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate has a molecular weight of 374.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 11363018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).