2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

C19H26INO4S — CID 137375874

IUPAC2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCc1ccc(I)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H19INO.C7H8O3S/c1-14(2,9-10-15)8-7-11-3-5-12(13)6-4-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,15H,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIZUZPMMFCYNHDG-UHFFFAOYSA-M
MW491.39 g/mol
LogP2.80
Rot. Bonds6

About 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 137375874) has the molecular formula C19H26INO4S and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
PubChem CID137375874
Molecular FormulaC19H26INO4S
Molecular Weight491.39 g/mol
Exact Mass491.06
IUPAC Name2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCc1ccc(I)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H19INO.C7H8O3S/c1-14(2,9-10-15)8-7-11-3-5-12(13)6-4-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,15H,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIZUZPMMFCYNHDG-UHFFFAOYSA-M
XLogP2.80
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 52.80
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

CID 792037
CID 792037
CID 10923804
CID 10923804
CID 100840
CID 100840
CID 113103
CID 113103
CID 171134
CID 171134
CID 137375626
CID 137375626
CID 137375757
CID 137375757
CID 137375810
CID 137375810
CID 137375813
CID 137375813
CID 137375854
CID 137375854
CID 137375856
CID 137375856
CID 137375894
CID 137375894

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (CID 137375874) is 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is C[N+](C)(CCO)CCc1ccc(I)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is IZUZPMMFCYNHDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19INO.C7H8O3S/c1-14(2,9-10-15)8-7-11-3-5-12(13)6-4-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,15H,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 491.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 137375874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).