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

C13H22INO4S — CID 171347133

IUPAC2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(CCO)CCc1cccc(I)c1
InChIInChI=1S/C12H19INO.CH4O3S/c1-14(2,8-9-15)7-6-11-4-3-5-12(13)10-11;1-5(2,3)4/h3-5,10,15H,6-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLNFONRZWEIFHIX-UHFFFAOYSA-M
MW415.29 g/mol
LogP1.06
Rot. Bonds5

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

2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate (PubChem CID 171347133) has the molecular formula C13H22INO4S and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate
PubChem CID171347133
Molecular FormulaC13H22INO4S
Molecular Weight415.29 g/mol
Exact Mass415.03
IUPAC Name2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+](C)(CCO)CCc1cccc(I)c1
InChIInChI=1S/C12H19INO.CH4O3S/c1-14(2,8-9-15)7-6-11-4-3-5-12(13)10-11;1-5(2,3)4/h3-5,10,15H,6-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLNFONRZWEIFHIX-UHFFFAOYSA-M
XLogP1.06
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 51.06
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-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate?
The IUPAC name of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate (CID 171347133) is 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate.
What is the SMILES notation for 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate?
The canonical SMILES for 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate is CS(=O)(=O)[O-].C[N+](C)(CCO)CCc1cccc(I)c1.
What is the InChIKey of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate?
The InChIKey is LNFONRZWEIFHIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19INO.CH4O3S/c1-14(2,8-9-15)7-6-11-4-3-5-12(13)10-11;1-5(2,3)4/h3-5,10,15H,6-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate?
2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate has a molecular weight of 415.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate is sourced from PubChem (CID 171347133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).