(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide

C18H22BrNO3S — CID 13964

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide
SMILESC[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1.[Br-]
InChIInChI=1S/C18H22NO3S.BrH/c1-19(2)11-10-15(13-19)22-17(20)18(21,16-9-6-12-23-16)14-7-4-3-5-8-14;/h3-9,12,15,21H,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeySHPIBZXFYWMQBR-UHFFFAOYSA-M
MW412.35 g/mol
LogP-0.62
Rot. Bonds4

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide (PubChem CID 13964) has the molecular formula C18H22BrNO3S and a molecular weight of 412.35 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide
PubChem CID13964
Molecular FormulaC18H22BrNO3S
Molecular Weight412.35 g/mol
Exact Mass411.05
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide
SMILESC[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1.[Br-]
InChIInChI=1S/C18H22NO3S.BrH/c1-19(2)11-10-15(13-19)22-17(20)18(21,16-9-6-12-23-16)14-7-4-3-5-8-14;/h3-9,12,15,21H,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeySHPIBZXFYWMQBR-UHFFFAOYSA-M
XLogP-0.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Penthienate
CID 6067
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-hydroxy(phenyl)2-thienylacetate
CID 44232930
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-cyclopentyl(hydroxy)2-thienylacetate
CID 44232931
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-hydroxy(phenyl)2-thienylacetate
CID 44236098
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-cyclopentyl(hydroxy)2-thienylacetate
CID 44236099
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44236335
[(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44236339
Ethanaminium, N,N-diethyl-2-((2-hydroxy-2-phenyl-2-(2-thienyl)acetyl)oxy)-N-methyl-, bromide (1:1)
CID 71891
Dotefonium Bromide
CID 71913
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44233399
Penthienate Bromide
CID 6066
2-(Diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 24846938

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide (CID 13964) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide is C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1.[Br-].
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide?
The InChIKey is SHPIBZXFYWMQBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22NO3S.BrH/c1-19(2)11-10-15(13-19)22-17(20)18(21,16-9-6-12-23-16)14-7-4-3-5-8-14;/h3-9,12,15,21H,10-11,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide has a molecular weight of 412.35 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 13964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).