[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C19H24BrNO3S2 — CID 44545006

IUPAC[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C19H24NO3S2.BrH/c1-2-20-9-7-14(8-10-20)15(13-20)23-18(21)19(22,16-5-3-11-24-16)17-6-4-12-25-17;/h3-6,11-12,14-15,22H,2,7-10,13H2,1H3;1H/q+1;/p-1/t14?,15-,20?;/m0./s1
InChIKeyLBBPXEBWDCJIBZ-BKFPCSBHSA-M
MW458.44 g/mol
LogP0.22
Rot. Bonds5

About [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 44545006) has the molecular formula C19H24BrNO3S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID44545006
Molecular FormulaC19H24BrNO3S2
Molecular Weight458.44 g/mol
Exact Mass457.04
IUPAC Name[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C19H24NO3S2.BrH/c1-2-20-9-7-14(8-10-20)15(13-20)23-18(21)19(22,16-5-3-11-24-16)17-6-4-12-25-17;/h3-6,11-12,14-15,22H,2,7-10,13H2,1H3;1H/q+1;/p-1/t14?,15-,20?;/m0./s1
InChIKeyLBBPXEBWDCJIBZ-BKFPCSBHSA-M
XLogP0.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 50.22
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 [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 44545006) is [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is CC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-].
What is the InChIKey of [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is LBBPXEBWDCJIBZ-BKFPCSBHSA-M. The full InChI is InChI=1S/C19H24NO3S2.BrH/c1-2-20-9-7-14(8-10-20)15(13-20)23-18(21)19(22,16-5-3-11-24-16)17-6-4-12-25-17;/h3-6,11-12,14-15,22H,2,7-10,13H2,1H3;1H/q+1;/p-1/t14?,15-,20?;/m0./s1.
What are the key properties of [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 458.44 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 44545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).