3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride

C32H64ClNO2S — CID 173398219

IUPAC3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOCCCOCCCCCCCCN1C=CSC1.Cl
InChIInChI=1S/C32H63NO2S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-27-34-29-24-30-35-28-23-20-17-15-18-21-25-33-26-31-36-32-33;/h26,31H,2-25,27-30,32H2,1H3;1H
InChIKeyOKXIYEZTVGLUHG-UHFFFAOYSA-N
MW562.39 g/mol
LogP10.91
Rot. Bonds30

About 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride

3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride (PubChem CID 173398219) has the molecular formula C32H64ClNO2S and a molecular weight of 562.39 g/mol. Its IUPAC name is 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride
PubChem CID173398219
Molecular FormulaC32H64ClNO2S
Molecular Weight562.39 g/mol
Exact Mass561.43
IUPAC Name3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOCCCOCCCCCCCCN1C=CSC1.Cl
InChIInChI=1S/C32H63NO2S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-27-34-29-24-30-35-28-23-20-17-15-18-21-25-33-26-31-36-32-33;/h26,31H,2-25,27-30,32H2,1H3;1H
InChIKeyOKXIYEZTVGLUHG-UHFFFAOYSA-N
XLogP10.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.39
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride?
The IUPAC name of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride (CID 173398219) is 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride.
What is the SMILES notation for 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride?
The canonical SMILES for 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride is CCCCCCCCCCCCCCCCCCOCCCOCCCCCCCCN1C=CSC1.Cl.
What is the InChIKey of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride?
The InChIKey is OKXIYEZTVGLUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO2S.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-27-34-29-24-30-35-28-23-20-17-15-18-21-25-33-26-31-36-32-33;/h26,31H,2-25,27-30,32H2,1H3;1H.
What are the key properties of 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride?
3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride has a molecular weight of 562.39 g/mol, XLogP of 10.91, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-octadecoxypropoxy)octyl]-2H-1,3-thiazole;hydrochloride is sourced from PubChem (CID 173398219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).