2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium

C10H17INOS+ — CID 137375786

IUPAC2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCc1ccc(I)s1
InChIInChI=1S/C10H17INOS/c1-12(2,7-8-13)6-5-9-3-4-10(11)14-9/h3-4,13H,5-8H2,1-2H3/q+1
InChIKeyJQRSTJNKGGJVRE-UHFFFAOYSA-N
MW326.22 g/mol
LogP1.96
Rot. Bonds5

About 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium

2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium (PubChem CID 137375786) has the molecular formula C10H17INOS+ and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium
PubChem CID137375786
Molecular FormulaC10H17INOS+
Molecular Weight326.22 g/mol
Exact Mass326.01
IUPAC Name2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCO)CCc1ccc(I)s1
InChIInChI=1S/C10H17INOS/c1-12(2,7-8-13)6-5-9-3-4-10(11)14-9/h3-4,13H,5-8H2,1-2H3/q+1
InChIKeyJQRSTJNKGGJVRE-UHFFFAOYSA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium (CID 137375786) is 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium is C[N+](C)(CCO)CCc1ccc(I)s1.
What is the InChIKey of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium?
The InChIKey is JQRSTJNKGGJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17INOS/c1-12(2,7-8-13)6-5-9-3-4-10(11)14-9/h3-4,13H,5-8H2,1-2H3/q+1.
What are the key properties of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium?
2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium has a molecular weight of 326.22 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 137375786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).