[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate

C24H26F3N2O4S2+ — CID 69479839

IUPAC[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate
SMILESC[N+]1(CCCn2cccc2)CCC(OC(=O)C(OC(=O)C(F)(F)F)(c2cccs2)c2cccs2)C1
InChIInChI=1S/C24H26F3N2O4S2/c1-29(13-6-12-28-10-2-3-11-28)14-9-18(17-29)32-21(30)23(19-7-4-15-34-19,20-8-5-16-35-20)33-22(31)24(25,26)27/h2-5,7-8,10-11,15-16,18H,6,9,12-14,17H2,1H3/q+1
InChIKeyGZRUIMSGSLTWKU-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.81
Rot. Bonds9

About [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate

[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate (PubChem CID 69479839) has the molecular formula C24H26F3N2O4S2+ and a molecular weight of 527.61 g/mol. Its IUPAC name is [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate
PubChem CID69479839
Molecular FormulaC24H26F3N2O4S2+
Molecular Weight527.61 g/mol
Exact Mass527.13
IUPAC Name[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate
SMILESC[N+]1(CCCn2cccc2)CCC(OC(=O)C(OC(=O)C(F)(F)F)(c2cccs2)c2cccs2)C1
InChIInChI=1S/C24H26F3N2O4S2/c1-29(13-6-12-28-10-2-3-11-28)14-9-18(17-29)32-21(30)23(19-7-4-15-34-19,20-8-5-16-35-20)33-22(31)24(25,26)27/h2-5,7-8,10-11,15-16,18H,6,9,12-14,17H2,1H3/q+1
InChIKeyGZRUIMSGSLTWKU-UHFFFAOYSA-N
XLogP4.81
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate?
The IUPAC name of [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) is [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate.
What is the SMILES notation for [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate?
The canonical SMILES for [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate is C[N+]1(CCCn2cccc2)CCC(OC(=O)C(OC(=O)C(F)(F)F)(c2cccs2)c2cccs2)C1.
What is the InChIKey of [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate?
The InChIKey is GZRUIMSGSLTWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N2O4S2/c1-29(13-6-12-28-10-2-3-11-28)14-9-18(17-29)32-21(30)23(19-7-4-15-34-19,20-8-5-16-35-20)33-22(31)24(25,26)27/h2-5,7-8,10-11,15-16,18H,6,9,12-14,17H2,1H3/q+1.
What are the key properties of [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate?
[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate has a molecular weight of 527.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2,2-dithiophen-2-yl-2-(2,2,2-trifluoroacetyl)oxyacetate is sourced from PubChem (CID 69479839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).