3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide

C23H46INOS — CID 173330020

IUPAC3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCCCCOCCN1C=CSC1.I
InChIInChI=1S/C23H45NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-24-19-22-26-23-24;/h19,22H,2-18,20-21,23H2,1H3;1H
InChIKeyCJINKCLEZCIFRA-UHFFFAOYSA-N
MW511.60 g/mol
LogP8.36
Rot. Bonds20

About 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide

3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide (PubChem CID 173330020) has the molecular formula C23H46INOS and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide.

Molecular Properties

Compound Name3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide
PubChem CID173330020
Molecular FormulaC23H46INOS
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC Name3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCCCCOCCN1C=CSC1.I
InChIInChI=1S/C23H45NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-24-19-22-26-23-24;/h19,22H,2-18,20-21,23H2,1H3;1H
InChIKeyCJINKCLEZCIFRA-UHFFFAOYSA-N
XLogP8.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide?
The IUPAC name of 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide (CID 173330020) is 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide.
What is the SMILES notation for 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide?
The canonical SMILES for 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide is CCCCCCCCCCCCCCCCCCOCCN1C=CSC1.I.
What is the InChIKey of 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide?
The InChIKey is CJINKCLEZCIFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-24-19-22-26-23-24;/h19,22H,2-18,20-21,23H2,1H3;1H.
What are the key properties of 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide?
3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide has a molecular weight of 511.60 g/mol, XLogP of 8.36, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-octadecoxyethyl)-2H-1,3-thiazole;hydroiodide is sourced from PubChem (CID 173330020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).