2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate

C21H28INO4S — CID 137375757

IUPAC2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(Cc2ccccc2I)CCCCC1
InChIInChI=1S/C14H21INO.C7H8O3S/c15-14-7-3-2-6-13(14)12-16(10-11-17)8-4-1-5-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-7,17H,1,4-5,8-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFTZIRLGKDSNXSH-UHFFFAOYSA-M
MW517.43 g/mol
LogP3.68
Rot. Bonds5

About 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate

2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (PubChem CID 137375757) has the molecular formula C21H28INO4S and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
PubChem CID137375757
Molecular FormulaC21H28INO4S
Molecular Weight517.43 g/mol
Exact Mass517.08
IUPAC Name2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(Cc2ccccc2I)CCCCC1
InChIInChI=1S/C14H21INO.C7H8O3S/c15-14-7-3-2-6-13(14)12-16(10-11-17)8-4-1-5-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-7,17H,1,4-5,8-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFTZIRLGKDSNXSH-UHFFFAOYSA-M
XLogP3.68
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.68
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

N-benzyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 792037
2-{4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazin-1-yl}-ethanol
CID 44312152
1-Octanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, 4-methylbenzenesulfonate (1:1)
CID 100840
Diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
CID 137375626
2-[1-[2-(4-Iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375810
2-Hydroxyethyl-[(2-iodophenyl)methyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375813
2-Hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate
CID 137375833
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (CID 137375757) is 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(Cc2ccccc2I)CCCCC1.
What is the InChIKey of 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The InChIKey is FTZIRLGKDSNXSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21INO.C7H8O3S/c15-14-7-3-2-6-13(14)12-16(10-11-17)8-4-1-5-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-7,17H,1,4-5,8-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate has a molecular weight of 517.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is sourced from PubChem (CID 137375757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).