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

C21H26INO4S — CID 137375860

IUPAC1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OC1C[N+]2(Cc3ccccc3I)CCC1CC2
InChIInChI=1S/C14H19INO.C7H8O3S/c15-13-4-2-1-3-12(13)9-16-7-5-11(6-8-16)14(17)10-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,11,14,17H,5-10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGVWCQSATKSTHIG-UHFFFAOYSA-M
MW515.41 g/mol
LogP3.29
Rot. Bonds3

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

1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate (PubChem CID 137375860) has the molecular formula C21H26INO4S and a molecular weight of 515.41 g/mol. Its IUPAC name is 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
PubChem CID137375860
Molecular FormulaC21H26INO4S
Molecular Weight515.41 g/mol
Exact Mass515.06
IUPAC Name1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OC1C[N+]2(Cc3ccccc3I)CCC1CC2
InChIInChI=1S/C14H19INO.C7H8O3S/c15-13-4-2-1-3-12(13)9-16-7-5-11(6-8-16)14(17)10-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,11,14,17H,5-10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGVWCQSATKSTHIG-UHFFFAOYSA-M
XLogP3.29
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.29
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
Diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
CID 137375626
2-[1-[(2-Iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375757
2-Hydroxyethyl-[(2-iodophenyl)methyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375813
2-[1-[(4-Iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375854
1-[(2-Iodophenyl)methyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
CID 137375856
1-[2-(4-Iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
CID 162310611
2-[4-(2-Hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 162310902
1-[2-(4-Iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
CID 162320387
(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-Methyl-3-{[(4-methylphenyl)sulfonyl]oxy}-1-azoniabicyclo[2.2.2]octane
CID 3769634

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The IUPAC name of 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate (CID 137375860) is 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The canonical SMILES for 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OC1C[N+]2(Cc3ccccc3I)CCC1CC2.
What is the InChIKey of 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The InChIKey is GVWCQSATKSTHIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19INO.C7H8O3S/c15-13-4-2-1-3-12(13)9-16-7-5-11(6-8-16)14(17)10-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,11,14,17H,5-10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate has a molecular weight of 515.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 137375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).