[1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)

C51H57F6N3O12S4 — CID 142817763

IUPAC[1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)
SMILESCC[N+]1(CCCOc2cccc(O)c2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCCn2cccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H29NO5S2.C22H27N2O3S2.2C2HF3O2/c1-2-26(12-6-14-30-20-8-3-7-19(27)17-20)13-11-21(18-26)31-24(28)25(29,22-9-4-15-32-22)23-10-5-16-33-23;1-24(13-6-12-23-10-2-3-11-23)14-9-18(17-24)27-21(25)22(26,19-7-4-15-28-19)20-8-5-16-29-20;2*3-2(4,5)1(6)7/h3-5,7-10,15-17,21,29H,2,6,11-14,18H2,1H3;2-5,7-8,10-11,15-16,18,26H,6,9,12-14,17H2,1H3;2*(H,6,7)/q;+1;;/p-1
InChIKeyTXVBEACHLBMRDU-UHFFFAOYSA-M
MW1146.28 g/mol
LogP6.67
Rot. Bonds18

About [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)

[1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate) (PubChem CID 142817763) has the molecular formula C51H57F6N3O12S4 and a molecular weight of 1146.28 g/mol. Its IUPAC name is [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)
PubChem CID142817763
Molecular FormulaC51H57F6N3O12S4
Molecular Weight1146.28 g/mol
Exact Mass1145.27
IUPAC Name[1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)
SMILESCC[N+]1(CCCOc2cccc(O)c2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCCn2cccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H29NO5S2.C22H27N2O3S2.2C2HF3O2/c1-2-26(12-6-14-30-20-8-3-7-19(27)17-20)13-11-21(18-26)31-24(28)25(29,22-9-4-15-32-22)23-10-5-16-33-23;1-24(13-6-12-23-10-2-3-11-23)14-9-18(17-24)27-21(25)22(26,19-7-4-15-28-19)20-8-5-16-29-20;2*3-2(4,5)1(6)7/h3-5,7-10,15-17,21,29H,2,6,11-14,18H2,1H3;2-5,7-8,10-11,15-16,18,26H,6,9,12-14,17H2,1H3;2*(H,6,7)/q;+1;;/p-1
InChIKeyTXVBEACHLBMRDU-UHFFFAOYSA-M
XLogP6.67
TPSA207.71 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.28
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate) (CID 142817763) is [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate) is CC[N+]1(CCCOc2cccc(O)c2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.C[N+]1(CCCn2cccc2)CCC(OC(=O)C(O)(c2cccs2)c2cccs2)C1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)?
The InChIKey is TXVBEACHLBMRDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29NO5S2.C22H27N2O3S2.2C2HF3O2/c1-2-26(12-6-14-30-20-8-3-7-19(27)17-20)13-11-21(18-26)31-24(28)25(29,22-9-4-15-32-22)23-10-5-16-33-23;1-24(13-6-12-23-10-2-3-11-23)14-9-18(17-24)27-21(25)22(26,19-7-4-15-28-19)20-8-5-16-29-20;2*3-2(4,5)1(6)7/h3-5,7-10,15-17,21,29H,2,6,11-14,18H2,1H3;2-5,7-8,10-11,15-16,18,26H,6,9,12-14,17H2,1H3;2*(H,6,7)/q;+1;;/p-1.
What are the key properties of [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate)?
[1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate) has a molecular weight of 1146.28 g/mol, XLogP of 6.67, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-1-[3-(3-hydroxyphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 142817763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).