diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate

C20H28INO4S — CID 137375626

IUPACdiethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
SMILESCC[N+](CC)(CCO)Cc1ccccc1I.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H21INO.C7H8O3S/c1-3-15(4-2,9-10-16)11-12-7-5-6-8-13(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,16H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJHLDPMNIYHCCRA-UHFFFAOYSA-M
MW505.42 g/mol
LogP3.54
Rot. Bonds7

About diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate

diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate (PubChem CID 137375626) has the molecular formula C20H28INO4S and a molecular weight of 505.42 g/mol. Its IUPAC name is diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namediethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
PubChem CID137375626
Molecular FormulaC20H28INO4S
Molecular Weight505.42 g/mol
Exact Mass505.08
IUPAC Namediethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
SMILESCC[N+](CC)(CCO)Cc1ccccc1I.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H21INO.C7H8O3S/c1-3-15(4-2,9-10-16)11-12-7-5-6-8-13(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,16H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJHLDPMNIYHCCRA-UHFFFAOYSA-M
XLogP3.54
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate?
The IUPAC name of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate (CID 137375626) is diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate is CC[N+](CC)(CCO)Cc1ccccc1I.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate?
The InChIKey is JHLDPMNIYHCCRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21INO.C7H8O3S/c1-3-15(4-2,9-10-16)11-12-7-5-6-8-13(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,16H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate?
diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate has a molecular weight of 505.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 137375626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).