[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C25H28NO3S2+ — CID 152769984

IUPAC[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCC(c1ccccc1)[N+]12CCC(OC(=O)C(O)(c3cccs3)c3cccs3)(CC1)CC2
InChIInChI=1S/C25H28NO3S2/c1-19(20-7-3-2-4-8-20)26-14-11-24(12-15-26,13-16-26)29-23(27)25(28,21-9-5-17-30-21)22-10-6-18-31-22/h2-10,17-19,28H,11-16H2,1H3/q+1
InChIKeyCGXUXXWCFRCLCU-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.10
Rot. Bonds6

About [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 152769984) has the molecular formula C25H28NO3S2+ and a molecular weight of 454.64 g/mol. Its IUPAC name is [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID152769984
Molecular FormulaC25H28NO3S2+
Molecular Weight454.64 g/mol
Exact Mass454.15
IUPAC Name[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCC(c1ccccc1)[N+]12CCC(OC(=O)C(O)(c3cccs3)c3cccs3)(CC1)CC2
InChIInChI=1S/C25H28NO3S2/c1-19(20-7-3-2-4-8-20)26-14-11-24(12-15-26,13-16-26)29-23(27)25(28,21-9-5-17-30-21)22-10-6-18-31-22/h2-10,17-19,28H,11-16H2,1H3/q+1
InChIKeyCGXUXXWCFRCLCU-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 152769984) is [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CC(c1ccccc1)[N+]12CCC(OC(=O)C(O)(c3cccs3)c3cccs3)(CC1)CC2.
What is the InChIKey of [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is CGXUXXWCFRCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO3S2/c1-19(20-7-3-2-4-8-20)26-14-11-24(12-15-26,13-16-26)29-23(27)25(28,21-9-5-17-30-21)22-10-6-18-31-22/h2-10,17-19,28H,11-16H2,1H3/q+1.
What are the key properties of [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 454.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 152769984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).