1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate

C22H28INO4S — CID 162320387

IUPAC1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OC1C[N+]2(CCc3ccc(I)cc3)CCC1CC2
InChIInChI=1S/C15H21INO.C7H8O3S/c16-14-3-1-12(2-4-14)5-8-17-9-6-13(7-10-17)15(18)11-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,13,15,18H,5-11H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBVMXLBOMWCVFLF-UHFFFAOYSA-M
MW529.44 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate

1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate (PubChem CID 162320387) has the molecular formula C22H28INO4S and a molecular weight of 529.44 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
PubChem CID162320387
Molecular FormulaC22H28INO4S
Molecular Weight529.44 g/mol
Exact Mass529.08
IUPAC Name1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OC1C[N+]2(CCc3ccc(I)cc3)CCC1CC2
InChIInChI=1S/C15H21INO.C7H8O3S/c16-14-3-1-12(2-4-14)5-8-17-9-6-13(7-10-17)15(18)11-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,13,15,18H,5-11H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBVMXLBOMWCVFLF-UHFFFAOYSA-M
XLogP3.33
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Quinuclidyl p-toluenesulfonate hydrochloride
CID 3056889
2-[1-[(2-Iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375757
1-[(2-Iodophenyl)methyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
CID 137375856
1-[(2-Iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
CID 137375860
2-Hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375874
1-[2-(4-Iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
CID 162310611
(3R)-1-azabicyclo[2.2.2]octan-3-yl 4-methylbenzene-1-sulfonate
CID 3246366
1-Azabicyclo[2.2.2]oct-3-yl 4-methylbenzenesulfonate
CID 418423
(1-Oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
CID 15521092
1-Methyl-3-{[(4-methylphenyl)sulfonyl]oxy}-1-azoniabicyclo[2.2.2]octane
CID 3769634
1-Methyl-3-hydroxy-1-azoniabicyclo[2,2,2]octane p-toluenesulfonate
CID 15052152
1,1-Dimethyl-3-hydroxypiperidinium p-toluenesulfonate
CID 15052208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The IUPAC name of 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate (CID 162320387) is 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The canonical SMILES for 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OC1C[N+]2(CCc3ccc(I)cc3)CCC1CC2.
What is the InChIKey of 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The InChIKey is BVMXLBOMWCVFLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21INO.C7H8O3S/c16-14-3-1-12(2-4-14)5-8-17-9-6-13(7-10-17)15(18)11-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,13,15,18H,5-11H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate has a molecular weight of 529.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 162320387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).