3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide

C19H38INOS — CID 173410724

IUPAC3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCOCCCCN1C=CSC1.I
InChIInChI=1S/C19H37NOS.HI/c1-2-3-4-5-6-7-8-9-10-12-16-21-17-13-11-14-20-15-18-22-19-20;/h15,18H,2-14,16-17,19H2,1H3;1H
InChIKeyMIZMWPLNNMRMHR-UHFFFAOYSA-N
MW455.49 g/mol
LogP6.80
Rot. Bonds16

About 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide

3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide (PubChem CID 173410724) has the molecular formula C19H38INOS and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide.

Molecular Properties

Compound Name3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide
PubChem CID173410724
Molecular FormulaC19H38INOS
Molecular Weight455.49 g/mol
Exact Mass455.17
IUPAC Name3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCOCCCCN1C=CSC1.I
InChIInChI=1S/C19H37NOS.HI/c1-2-3-4-5-6-7-8-9-10-12-16-21-17-13-11-14-20-15-18-22-19-20;/h15,18H,2-14,16-17,19H2,1H3;1H
InChIKeyMIZMWPLNNMRMHR-UHFFFAOYSA-N
XLogP6.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.80
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-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide?
The IUPAC name of 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide (CID 173410724) is 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide.
What is the SMILES notation for 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide?
The canonical SMILES for 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide is CCCCCCCCCCCCOCCCCN1C=CSC1.I.
What is the InChIKey of 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide?
The InChIKey is MIZMWPLNNMRMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NOS.HI/c1-2-3-4-5-6-7-8-9-10-12-16-21-17-13-11-14-20-15-18-22-19-20;/h15,18H,2-14,16-17,19H2,1H3;1H.
What are the key properties of 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide?
3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide has a molecular weight of 455.49 g/mol, XLogP of 6.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecoxybutyl)-2H-1,3-thiazole;hydroiodide is sourced from PubChem (CID 173410724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).