[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide

C82H104BrF6N3O15S4 — CID 142151282

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide
SMILESO=C(O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C27H36NO4S.C26H34NO4S.C25H34NO3S2.2C2HF3O2.BrH/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23;28-25(26(29,21-7-4-5-8-21)24-11-6-18-32-24)31-23-19-27(14-12-20(23)13-15-27)16-17-30-22-9-2-1-3-10-22;27-24(25(28,20-6-1-2-7-20)23-10-5-17-31-23)29-22-18-26(14-11-19(22)12-15-26)13-3-8-21-9-4-16-30-21;2*3-2(4,5)1(6)7;/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2;1-3,6,9-11,18,20-21,23,29H,4-5,7-8,12-17,19H2;4-5,9-10,16-17,19-20,22,28H,1-3,6-8,11-15,18H2;2*(H,6,7);1H/q3*+1;;;/p-3/t21?,24-,27+,28?;20?,23-,26-,27?;19?,22-,25-,26?;;;/m100.../s1
InChIKeyUTBWNDCKYOZSFD-DMDKMKEJSA-K
MW1693.90 g/mol
LogP9.68
Rot. Bonds25

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide (PubChem CID 142151282) has the molecular formula C82H104BrF6N3O15S4 and a molecular weight of 1693.90 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide
PubChem CID142151282
Molecular FormulaC82H104BrF6N3O15S4
Molecular Weight1693.90 g/mol
Exact Mass1691.54
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide
SMILESO=C(O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C27H36NO4S.C26H34NO4S.C25H34NO3S2.2C2HF3O2.BrH/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23;28-25(26(29,21-7-4-5-8-21)24-11-6-18-32-24)31-23-19-27(14-12-20(23)13-15-27)16-17-30-22-9-2-1-3-10-22;27-24(25(28,20-6-1-2-7-20)23-10-5-17-31-23)29-22-18-26(14-11-19(22)12-15-26)13-3-8-21-9-4-16-30-21;2*3-2(4,5)1(6)7;/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2;1-3,6,9-11,18,20-21,23,29H,4-5,7-8,12-17,19H2;4-5,9-10,16-17,19-20,22,28H,1-3,6-8,11-15,18H2;2*(H,6,7);1H/q3*+1;;;/p-3/t21?,24-,27+,28?;20?,23-,26-,27?;19?,22-,25-,26?;;;/m100.../s1
InChIKeyUTBWNDCKYOZSFD-DMDKMKEJSA-K
XLogP9.68
TPSA238.31 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.90
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide with MolForge

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Related Compounds

bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)
CID 159665001
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[(3R)-1-[3-(4-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 10145904
[(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 66959435
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 10281378
[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-[3-(4-phenylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;tris(2,2,2-trifluoroacetate);[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151262
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-3-ynoate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;bis(2,2,2-trifluoroacetate);bromide
CID 142151263
[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 90998860
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate
CID 10145017
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide
CID 142151289

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide (CID 142151282) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide is O=C(O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-].
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide?
The InChIKey is UTBWNDCKYOZSFD-DMDKMKEJSA-K. The full InChI is InChI=1S/C27H36NO4S.C26H34NO4S.C25H34NO3S2.2C2HF3O2.BrH/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23;28-25(26(29,21-7-4-5-8-21)24-11-6-18-32-24)31-23-19-27(14-12-20(23)13-15-27)16-17-30-22-9-2-1-3-10-22;27-24(25(28,20-6-1-2-7-20)23-10-5-17-31-23)29-22-18-26(14-11-19(22)12-15-26)13-3-8-21-9-4-16-30-21;2*3-2(4,5)1(6)7;/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2;1-3,6,9-11,18,20-21,23,29H,4-5,7-8,12-17,19H2;4-5,9-10,16-17,19-20,22,28H,1-3,6-8,11-15,18H2;2*(H,6,7);1H/q3*+1;;;/p-3/t21?,24-,27+,28?;20?,23-,26-,27?;19?,22-,25-,26?;;;/m100.../s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide has a molecular weight of 1693.90 g/mol, XLogP of 9.68, 25 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide is sourced from PubChem (CID 142151282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).