2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate

C12H20INO4S — CID 137375833

IUPAC2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(CCO)Cc1cccc(I)c1
InChIInChI=1S/C11H17INO.CH4O3S/c1-13(2,6-7-14)9-10-4-3-5-11(12)8-10;1-5(2,3)4/h3-5,8,14H,6-7,9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPJJSVGAUDLZWIA-UHFFFAOYSA-M
MW401.27 g/mol
LogP1.02
Rot. Bonds4

About 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate

2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate (PubChem CID 137375833) has the molecular formula C12H20INO4S and a molecular weight of 401.27 g/mol. Its IUPAC name is 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate
PubChem CID137375833
Molecular FormulaC12H20INO4S
Molecular Weight401.27 g/mol
Exact Mass401.02
IUPAC Name2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(CCO)Cc1cccc(I)c1
InChIInChI=1S/C11H17INO.CH4O3S/c1-13(2,6-7-14)9-10-4-3-5-11(12)8-10;1-5(2,3)4/h3-5,8,14H,6-7,9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPJJSVGAUDLZWIA-UHFFFAOYSA-M
XLogP1.02
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 51.02
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 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate?
The IUPAC name of 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate (CID 137375833) is 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate.
What is the SMILES notation for 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate?
The canonical SMILES for 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate is CS(=O)(=O)[O-].C[N+](C)(CCO)Cc1cccc(I)c1.
What is the InChIKey of 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate?
The InChIKey is PJJSVGAUDLZWIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17INO.CH4O3S/c1-13(2,6-7-14)9-10-4-3-5-11(12)8-10;1-5(2,3)4/h3-5,8,14H,6-7,9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate?
2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate has a molecular weight of 401.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate is sourced from PubChem (CID 137375833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).