[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide

C19H26BrNO3S — CID 11327813

IUPAC[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
SMILESC=CCC(O)(C(=O)O[C@H]1C[N+]2(CC=C)CCC1CC2)c1cccs1.[Br-]
InChIInChI=1S/C19H26NO3S.BrH/c1-3-9-19(22,17-6-5-13-24-17)18(21)23-16-14-20(10-4-2)11-7-15(16)8-12-20;/h3-6,13,15-16,22H,1-2,7-12,14H2;1H/q+1;/p-1/t15?,16-,19?,20?;/m0./s1
InChIKeyKIHVEFBRJAHMIC-QIFMIYHQSA-M
MW428.39 g/mol
LogP-0.15
Rot. Bonds7

About [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide (PubChem CID 11327813) has the molecular formula C19H26BrNO3S and a molecular weight of 428.39 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide.

Molecular Properties

Compound Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
PubChem CID11327813
Molecular FormulaC19H26BrNO3S
Molecular Weight428.39 g/mol
Exact Mass427.08
IUPAC Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
SMILESC=CCC(O)(C(=O)O[C@H]1C[N+]2(CC=C)CCC1CC2)c1cccs1.[Br-]
InChIInChI=1S/C19H26NO3S.BrH/c1-3-9-19(22,17-6-5-13-24-17)18(21)23-16-14-20(10-4-2)11-7-15(16)8-12-20;/h3-6,13,15-16,22H,1-2,7-12,14H2;1H/q+1;/p-1/t15?,16-,19?,20?;/m0./s1
InChIKeyKIHVEFBRJAHMIC-QIFMIYHQSA-M
XLogP-0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate
CID 11327814
[(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-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylacetate
CID 11363018
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[(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
[(3R)-1-[(3,5-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545225
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylbut-3-enoate
CID 10186820
[(3R)-1-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 44545119
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
CID 11283626
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?
The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide (CID 11327813) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide.
What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?
The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide is C=CCC(O)(C(=O)O[C@H]1C[N+]2(CC=C)CCC1CC2)c1cccs1.[Br-].
What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?
The InChIKey is KIHVEFBRJAHMIC-QIFMIYHQSA-M. The full InChI is InChI=1S/C19H26NO3S.BrH/c1-3-9-19(22,17-6-5-13-24-17)18(21)23-16-14-20(10-4-2)11-7-15(16)8-12-20;/h3-6,13,15-16,22H,1-2,7-12,14H2;1H/q+1;/p-1/t15?,16-,19?,20?;/m0./s1.
What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide has a molecular weight of 428.39 g/mol, XLogP of -0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide is sourced from PubChem (CID 11327813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).