[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H32NO4S2+ — CID 129151937

IUPAC[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCCC(Oc1cccc(C)c1)[N+]12CCC(CC1)C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C27H32NO4S2/c1-3-25(31-21-8-4-7-19(2)17-21)28-13-11-20(12-14-28)22(18-28)32-26(29)27(30,23-9-5-15-33-23)24-10-6-16-34-24/h4-10,15-17,20,22,25,30H,3,11-14,18H2,1-2H3/q+1
InChIKeyWXCOXBDYOINFFR-UHFFFAOYSA-N
MW498.69 g/mol
LogP5.32
Rot. Bonds8

About [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 129151937) has the molecular formula C27H32NO4S2+ and a molecular weight of 498.69 g/mol. Its IUPAC name is [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID129151937
Molecular FormulaC27H32NO4S2+
Molecular Weight498.69 g/mol
Exact Mass498.18
IUPAC Name[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCCC(Oc1cccc(C)c1)[N+]12CCC(CC1)C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C27H32NO4S2/c1-3-25(31-21-8-4-7-19(2)17-21)28-13-11-20(12-14-28)22(18-28)32-26(29)27(30,23-9-5-15-33-23)24-10-6-16-34-24/h4-10,15-17,20,22,25,30H,3,11-14,18H2,1-2H3/q+1
InChIKeyWXCOXBDYOINFFR-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(3R)-1-[2-amino-1-(3H-1,2-oxazol-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 87456209
[(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-[(3,5-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545225
[(3R)-1-[(4-chlorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 44545119
[(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
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
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-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67496131
[1-[3-[2-(hydroxymethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67269117

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 129151937) is [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CCC(Oc1cccc(C)c1)[N+]12CCC(CC1)C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is WXCOXBDYOINFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO4S2/c1-3-25(31-21-8-4-7-19(2)17-21)28-13-11-20(12-14-28)22(18-28)32-26(29)27(30,23-9-5-15-33-23)24-10-6-16-34-24/h4-10,15-17,20,22,25,30H,3,11-14,18H2,1-2H3/q+1.
What are the key properties of [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 498.69 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-methylphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 129151937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).