[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H29N2O4S2+ — CID 66592649

IUPAC[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESN#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2cccs2)c2cccs2)C3)cc1
InChIInChI=1S/C27H29N2O4S2/c28-18-20-6-8-22(9-7-20)32-15-3-12-29-13-10-21(11-14-29)23(19-29)33-26(30)27(31,24-4-1-16-34-24)25-5-2-17-35-25/h1-2,4-9,16-17,21,23,31H,3,10-15,19H2/q+1
InChIKeyJSCPTYQCJKZVJX-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.54
Rot. Bonds9

About [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 66592649) has the molecular formula C27H29N2O4S2+ and a molecular weight of 509.67 g/mol. Its IUPAC name is [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID66592649
Molecular FormulaC27H29N2O4S2+
Molecular Weight509.67 g/mol
Exact Mass509.16
IUPAC Name[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESN#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2cccs2)c2cccs2)C3)cc1
InChIInChI=1S/C27H29N2O4S2/c28-18-20-6-8-22(9-7-20)32-15-3-12-29-13-10-21(11-14-29)23(19-29)33-26(30)27(31,24-4-1-16-34-24)25-5-2-17-35-25/h1-2,4-9,16-17,21,23,31H,3,10-15,19H2/q+1
InChIKeyJSCPTYQCJKZVJX-UHFFFAOYSA-N
XLogP4.54
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 66592649) is [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is N#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2cccs2)c2cccs2)C3)cc1.
What is the InChIKey of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is JSCPTYQCJKZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O4S2/c28-18-20-6-8-22(9-7-20)32-15-3-12-29-13-10-21(11-14-29)23(19-29)33-26(30)27(31,24-4-1-16-34-24)25-5-2-17-35-25/h1-2,4-9,16-17,21,23,31H,3,10-15,19H2/q+1.
What are the key properties of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 509.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 66592649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).