[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C26H35N2O5S2+ — CID 67496131

IUPAC[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(NC1CCCCC1)OCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C26H34N2O5S2/c29-24(26(31,22-8-4-16-34-22)23-9-5-17-35-23)33-21-18-28(12-10-19(21)11-13-28)14-15-32-25(30)27-20-6-2-1-3-7-20/h4-5,8-9,16-17,19-21,31H,1-3,6-7,10-15,18H2/p+1/t19?,21-,28?/m0/s1
InChIKeyXTMNDADVFBTQKQ-RPVZNCQLSA-O
MW519.71 g/mol
LogP4.26
Rot. Bonds8

About [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 67496131) has the molecular formula C26H35N2O5S2+ and a molecular weight of 519.71 g/mol. Its IUPAC name is [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID67496131
Molecular FormulaC26H35N2O5S2+
Molecular Weight519.71 g/mol
Exact Mass519.20
IUPAC Name[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(NC1CCCCC1)OCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C26H34N2O5S2/c29-24(26(31,22-8-4-16-34-22)23-9-5-17-35-23)33-21-18-28(12-10-19(21)11-13-28)14-15-32-25(30)27-20-6-2-1-3-7-20/h4-5,8-9,16-17,19-21,31H,1-3,6-7,10-15,18H2/p+1/t19?,21-,28?/m0/s1
InChIKeyXTMNDADVFBTQKQ-RPVZNCQLSA-O
XLogP4.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 67496130
[(3R)-1-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(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-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11455395
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67269117
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
[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-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 44545119
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
CID 66592414

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 67496131) is [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(NC1CCCCC1)OCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is XTMNDADVFBTQKQ-RPVZNCQLSA-O. The full InChI is InChI=1S/C26H34N2O5S2/c29-24(26(31,22-8-4-16-34-22)23-9-5-17-35-23)33-21-18-28(12-10-19(21)11-13-28)14-15-32-25(30)27-20-6-2-1-3-7-20/h4-5,8-9,16-17,19-21,31H,1-3,6-7,10-15,18H2/p+1/t19?,21-,28?/m0/s1.
What are the key properties of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 519.71 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 67496131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).