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

C21H42INOS — CID 173410750

IUPAC3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCOCCCCN1C=CSC1.I
InChIInChI=1S/C21H41NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-23-19-15-13-16-22-17-20-24-21-22;/h17,20H,2-16,18-19,21H2,1H3;1H
InChIKeyKBNKZGIYUIHYAB-UHFFFAOYSA-N
MW483.54 g/mol
LogP7.58
Rot. Bonds18

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

3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide (PubChem CID 173410750) has the molecular formula C21H42INOS and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide.

Molecular Properties

Compound Name3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
PubChem CID173410750
Molecular FormulaC21H42INOS
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCOCCCCN1C=CSC1.I
InChIInChI=1S/C21H41NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-23-19-15-13-16-22-17-20-24-21-22;/h17,20H,2-16,18-19,21H2,1H3;1H
InChIKeyKBNKZGIYUIHYAB-UHFFFAOYSA-N
XLogP7.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 57.58
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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Related Compounds

3-hexadecyl-2H-1,3-thiazole
CID 57301899
3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
CID 173410739
3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide
CID 173329959
[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
CID 57026638
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156

Frequently Asked Questions

What is the IUPAC name of 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide?
The IUPAC name of 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide (CID 173410750) is 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide.
What is the SMILES notation for 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide?
The canonical SMILES for 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide is CCCCCCCCCCCCCCOCCCCN1C=CSC1.I.
What is the InChIKey of 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide?
The InChIKey is KBNKZGIYUIHYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-23-19-15-13-16-22-17-20-24-21-22;/h17,20H,2-16,18-19,21H2,1H3;1H.
What are the key properties of 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide?
3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide has a molecular weight of 483.54 g/mol, XLogP of 7.58, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide is sourced from PubChem (CID 173410750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).