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

C22H31IN2O5S — CID 162310902

IUPAC2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCCN1CC[N+](CCO)(Cc2ccccc2I)CC1
InChIInChI=1S/C15H24IN2O2.C7H8O3S/c16-15-4-2-1-3-14(15)13-18(10-12-20)8-5-17(6-9-18)7-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,19-20H,5-13H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPOEJTGJYDZRNKE-UHFFFAOYSA-M
MW562.47 g/mol
LogP1.81
Rot. Bonds7

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

2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate (PubChem CID 162310902) has the molecular formula C22H31IN2O5S and a molecular weight of 562.47 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate
PubChem CID162310902
Molecular FormulaC22H31IN2O5S
Molecular Weight562.47 g/mol
Exact Mass562.10
IUPAC Name2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCCN1CC[N+](CCO)(Cc2ccccc2I)CC1
InChIInChI=1S/C15H24IN2O2.C7H8O3S/c16-15-4-2-1-3-14(15)13-18(10-12-20)8-5-17(6-9-18)7-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,19-20H,5-13H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPOEJTGJYDZRNKE-UHFFFAOYSA-M
XLogP1.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 792037
1-Benzyl-4-[(4-methylphenyl)sulfonyl]piperazine
CID 703908
2-{4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazin-1-yl}-ethanol
CID 44312152
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[benzyl(2-hydroxyethyl)amino]ethanone;hydrochloride
CID 16242381
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate (CID 162310902) is 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCCN1CC[N+](CCO)(Cc2ccccc2I)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The InChIKey is POEJTGJYDZRNKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24IN2O2.C7H8O3S/c16-15-4-2-1-3-14(15)13-18(10-12-20)8-5-17(6-9-18)7-11-19;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,19-20H,5-13H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate?
2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate has a molecular weight of 562.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate is sourced from PubChem (CID 162310902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).