1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide

C24H48INO2S — CID 173329942

IUPAC1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CN1C=CSC1.I
InChIInChI=1S/C24H47NO2S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25;/h18,20,24,26H,2-17,19,21-23H2,1H3;1H
InChIKeyJPGBELRMDXUKPZ-UHFFFAOYSA-N
MW541.62 g/mol
LogP7.72
Rot. Bonds21

About 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide

1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide (PubChem CID 173329942) has the molecular formula C24H48INO2S and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide.

Molecular Properties

Compound Name1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide
PubChem CID173329942
Molecular FormulaC24H48INO2S
Molecular Weight541.62 g/mol
Exact Mass541.25
IUPAC Name1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CN1C=CSC1.I
InChIInChI=1S/C24H47NO2S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25;/h18,20,24,26H,2-17,19,21-23H2,1H3;1H
InChIKeyJPGBELRMDXUKPZ-UHFFFAOYSA-N
XLogP7.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide?
The IUPAC name of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide (CID 173329942) is 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide.
What is the SMILES notation for 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide?
The canonical SMILES for 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide is CCCCCCCCCCCCCCCCCCOCC(O)CN1C=CSC1.I.
What is the InChIKey of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide?
The InChIKey is JPGBELRMDXUKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2S.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-24(26)21-25-18-20-28-23-25;/h18,20,24,26H,2-17,19,21-23H2,1H3;1H.
What are the key properties of 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide?
1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide has a molecular weight of 541.62 g/mol, XLogP of 7.72, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide is sourced from PubChem (CID 173329942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).