[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C23H26BrNO4S2 — CID 11756556

IUPAC[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N+]1(CCOc2ccccc2)CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C23H26NO4S2.BrH/c1-24(13-14-27-18-7-3-2-4-8-18)12-11-19(17-24)28-22(25)23(26,20-9-5-15-29-20)21-10-6-16-30-21;/h2-10,15-16,19,26H,11-14,17H2,1H3;1H/q+1;/p-1/t19-,24?;/m1./s1
InChIKeyFOQAJEQUIULQAL-RCDSEZGQSA-M
MW524.50 g/mol
LogP0.89
Rot. Bonds8

About [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 11756556) has the molecular formula C23H26BrNO4S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID11756556
Molecular FormulaC23H26BrNO4S2
Molecular Weight524.50 g/mol
Exact Mass523.05
IUPAC Name[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N+]1(CCOc2ccccc2)CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C23H26NO4S2.BrH/c1-24(13-14-27-18-7-3-2-4-8-18)12-11-19(17-24)28-22(25)23(26,20-9-5-15-29-20)21-10-6-16-30-21;/h2-10,15-16,19,26H,11-14,17H2,1H3;1H/q+1;/p-1/t19-,24?;/m1./s1
InChIKeyFOQAJEQUIULQAL-RCDSEZGQSA-M
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 18443102
[(3R)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 10437245
[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11191882
[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 157187766
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 158187824
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
2-[(1S,2S,4R,5R)-7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]acetic acid
CID 59773318
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
CID 10053613
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 11756556) is [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is C[N+]1(CCOc2ccccc2)CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-].
What is the InChIKey of [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is FOQAJEQUIULQAL-RCDSEZGQSA-M. The full InChI is InChI=1S/C23H26NO4S2.BrH/c1-24(13-14-27-18-7-3-2-4-8-18)12-11-19(17-24)28-22(25)23(26,20-9-5-15-29-20)21-10-6-16-30-21;/h2-10,15-16,19,26H,11-14,17H2,1H3;1H/q+1;/p-1/t19-,24?;/m1./s1.
What are the key properties of [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 524.50 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 11756556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).