2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride

C34H60ClN3O5S2 — CID 173370182

About 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride

2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride (PubChem CID 173370182) has the molecular formula C34H60ClN3O5S2 and a molecular weight of 690.46 g/mol. Its IUPAC name is 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride
• PubChem CID: 173370182
• Molecular Formula: C34H60ClN3O5S2
• Molecular Weight: 690.46 g/mol
• Exact Mass: 689.37
• IUPAC Name: 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCOCCCc1nccs1)Oc1ncccn1.Cl
• InChI: InChI=1S/C34H59N3O5S2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-30-32(42-34-36-22-19-23-37-34)31-44(38,39)29-20-27-40-26-18-21-33-35-24-28-43-33;/h19,22-24,28,32H,2-18,20-21,25-27,29-31H2,1H3;1H
• InChIKey: IPEAIUCKXOGOHP-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 100.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.46
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride?

The IUPAC name of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride (CID 173370182) is 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride.

What is the SMILES notation for 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride?

The canonical SMILES for 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCOCCCc1nccs1)Oc1ncccn1.Cl.

What is the InChIKey of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride?

The InChIKey is IPEAIUCKXOGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O5S2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-30-32(42-34-36-22-19-23-37-34)31-44(38,39)29-20-27-40-26-18-21-33-35-24-28-43-33;/h19,22-24,28,32H,2-18,20-21,25-27,29-31H2,1H3;1H.

What are the key properties of 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride?

2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride has a molecular weight of 690.46 g/mol, XLogP of 8.83, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 173370182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).