[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C24H25ClNO3S2+ — CID 44545119

IUPAC[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(Cc3ccc(Cl)cc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C24H25ClNO3S2/c25-19-7-5-17(6-8-19)15-26-11-9-18(10-12-26)20(16-26)29-23(27)24(28,21-3-1-13-30-21)22-4-2-14-31-22/h1-8,13-14,18,20,28H,9-12,15-16H2/q+1/t18?,20-,26?/m0/s1
InChIKeyKCHGMWVAICTWMN-FRQRHGNXSA-N
MW475.06 g/mol
LogP5.05
Rot. Bonds6

About [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 44545119) has the molecular formula C24H25ClNO3S2+ and a molecular weight of 475.06 g/mol. Its IUPAC name is [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID44545119
Molecular FormulaC24H25ClNO3S2+
Molecular Weight475.06 g/mol
Exact Mass474.10
IUPAC Name[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(Cc3ccc(Cl)cc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C24H25ClNO3S2/c25-19-7-5-17(6-8-19)15-26-11-9-18(10-12-26)20(16-26)29-23(27)24(28,21-3-1-13-30-21)22-4-2-14-31-22/h1-8,13-14,18,20,28H,9-12,15-16H2/q+1/t18?,20-,26?/m0/s1
InChIKeyKCHGMWVAICTWMN-FRQRHGNXSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395
[(3R)-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11307878
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 86611383
[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67269117
[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67496131
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
CID 11283626
methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate
CID 66592747
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate
CID 11327814

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 44545119) is [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(O[C@H]1C[N+]2(Cc3ccc(Cl)cc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is KCHGMWVAICTWMN-FRQRHGNXSA-N. The full InChI is InChI=1S/C24H25ClNO3S2/c25-19-7-5-17(6-8-19)15-26-11-9-18(10-12-26)20(16-26)29-23(27)24(28,21-3-1-13-30-21)22-4-2-14-31-22/h1-8,13-14,18,20,28H,9-12,15-16H2/q+1/t18?,20-,26?/m0/s1.
What are the key properties of [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 475.06 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 44545119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).