[(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

C81H104BrF6N3O15S4 — CID 142151263

IUPAC[(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
SMILESCC#CC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.CCCCCC(O)(C(=O)O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.CCCCCC(O)(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1cccs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C27H38NO4S.C25H30NO4S.C25H36NO3S2.2C2HF3O2.BrH/c1-2-3-7-15-27(30,25-12-8-20-33-25)26(29)32-24-21-28(17-13-22(24)14-18-28)16-9-19-31-23-10-5-4-6-11-23;1-2-13-25(28,23-10-6-18-31-23)24(27)30-22-19-26(15-11-20(22)12-16-26)14-7-17-29-21-8-4-3-5-9-21;1-2-3-4-13-25(28,23-10-7-18-31-23)24(27)29-22-19-26(15-11-20(22)12-16-26)14-5-8-21-9-6-17-30-21;2*3-2(4,5)1(6)7;/h4-6,8,10-12,20,22,24,30H,2-3,7,9,13-19,21H2,1H3;3-6,8-10,18,20,22,28H,7,11-12,14-17,19H2,1H3;6-7,9-10,17-18,20,22,28H,2-5,8,11-16,19H2,1H3;2*(H,6,7);1H/q3*+1;;;/p-3/t22?,24-,27?,28?;2*20?,22-,25?,26?;;;/m100.../s1
InChIKeyJRMDYSOXBWFKSL-AJKOVXCLSA-K
MW1681.89 g/mol
LogP9.68
Rot. Bonds31

About [(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

[(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 (PubChem CID 142151263) has the molecular formula C81H104BrF6N3O15S4 and a molecular weight of 1681.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142151263
Molecular FormulaC81H104BrF6N3O15S4
Molecular Weight1681.89 g/mol
Exact Mass1679.54
IUPAC Name[(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
SMILESCC#CC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.CCCCCC(O)(C(=O)O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.CCCCCC(O)(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1cccs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-]
InChIInChI=1S/C27H38NO4S.C25H30NO4S.C25H36NO3S2.2C2HF3O2.BrH/c1-2-3-7-15-27(30,25-12-8-20-33-25)26(29)32-24-21-28(17-13-22(24)14-18-28)16-9-19-31-23-10-5-4-6-11-23;1-2-13-25(28,23-10-6-18-31-23)24(27)30-22-19-26(15-11-20(22)12-16-26)14-7-17-29-21-8-4-3-5-9-21;1-2-3-4-13-25(28,23-10-7-18-31-23)24(27)29-22-19-26(15-11-20(22)12-16-26)14-5-8-21-9-6-17-30-21;2*3-2(4,5)1(6)7;/h4-6,8,10-12,20,22,24,30H,2-3,7,9,13-19,21H2,1H3;3-6,8-10,18,20,22,28H,7,11-12,14-17,19H2,1H3;6-7,9-10,17-18,20,22,28H,2-5,8,11-16,19H2,1H3;2*(H,6,7);1H/q3*+1;;;/p-3/t22?,24-,27?,28?;2*20?,22-,25?,26?;;;/m100.../s1
InChIKeyJRMDYSOXBWFKSL-AJKOVXCLSA-K
XLogP9.68
TPSA238.31 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-(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
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
CID 10301703
[(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
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
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
CID 66592414
[(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-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
CID 10186820
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate
CID 11180698
[(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-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CID 143108908

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#CC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.CCCCCC(O)(C(=O)O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.CCCCCC(O)(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1cccs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-].
What is the InChIKey of [(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?
The InChIKey is JRMDYSOXBWFKSL-AJKOVXCLSA-K. The full InChI is InChI=1S/C27H38NO4S.C25H30NO4S.C25H36NO3S2.2C2HF3O2.BrH/c1-2-3-7-15-27(30,25-12-8-20-33-25)26(29)32-24-21-28(17-13-22(24)14-18-28)16-9-19-31-23-10-5-4-6-11-23;1-2-13-25(28,23-10-6-18-31-23)24(27)30-22-19-26(15-11-20(22)12-16-26)14-7-17-29-21-8-4-3-5-9-21;1-2-3-4-13-25(28,23-10-7-18-31-23)24(27)29-22-19-26(15-11-20(22)12-16-26)14-5-8-21-9-6-17-30-21;2*3-2(4,5)1(6)7;/h4-6,8,10-12,20,22,24,30H,2-3,7,9,13-19,21H2,1H3;3-6,8-10,18,20,22,28H,7,11-12,14-17,19H2,1H3;6-7,9-10,17-18,20,22,28H,2-5,8,11-16,19H2,1H3;2*(H,6,7);1H/q3*+1;;;/p-3/t22?,24-,27?,28?;2*20?,22-,25?,26?;;;/m100.../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1681.89 g/mol, XLogP of 9.68, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142151263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).