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

C24H28BrNO4S2 — CID 18443102

IUPAC[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N+]1(CCCOc2ccccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C24H28NO4S2.BrH/c1-25(13-7-15-28-19-8-3-2-4-9-19)14-12-20(18-25)29-23(26)24(27,21-10-5-16-30-21)22-11-6-17-31-22;/h2-6,8-11,16-17,20,27H,7,12-15,18H2,1H3;1H/q+1;/p-1
InChIKeyXBXGNEPOWPACNU-UHFFFAOYSA-M
MW538.53 g/mol
LogP1.28
Rot. Bonds9

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

[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 18443102) has the molecular formula C24H28BrNO4S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID18443102
Molecular FormulaC24H28BrNO4S2
Molecular Weight538.53 g/mol
Exact Mass537.06
IUPAC Name[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N+]1(CCCOc2ccccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C24H28NO4S2.BrH/c1-25(13-7-15-28-19-8-3-2-4-9-19)14-12-20(18-25)29-23(26)24(27,21-10-5-16-30-21)22-11-6-17-31-22;/h2-6,8-11,16-17,20,27H,7,12-15,18H2,1H3;1H/q+1;/p-1
InChIKeyXBXGNEPOWPACNU-UHFFFAOYSA-M
XLogP1.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 10437245
[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11756556
[(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-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
CID 10053613
[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478317
[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate
CID 69479839
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
CID 66592414
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 158187824
methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate
CID 66592747
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium iodide
CID 169424032

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 18443102) is [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is C[N+]1(CCCOc2ccccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-].
What is the InChIKey of [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is XBXGNEPOWPACNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28NO4S2.BrH/c1-25(13-7-15-28-19-8-3-2-4-9-19)14-12-20(18-25)29-23(26)24(27,21-10-5-16-30-21)22-11-6-17-31-22;/h2-6,8-11,16-17,20,27H,7,12-15,18H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 538.53 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 18443102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).