4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine

C34H58N3O4S+ — CID 54205278

About 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine

4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine (PubChem CID 54205278) has the molecular formula C34H58N3O4S+ and a molecular weight of 604.92 g/mol. Its IUPAC name is 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine.

Molecular Properties

• Compound Name: 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine
• PubChem CID: 54205278
• Molecular Formula: C34H58N3O4S+
• Molecular Weight: 604.92 g/mol
• Exact Mass: 604.41
• IUPAC Name: 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)CCOCC[n+]1ccccc1)Oc1ccncn1
• InChI: InChI=1S/C34H58N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-40-30-33(41-34-21-22-35-32-36-34)31-42(38)29-28-39-27-25-37-23-18-17-19-24-37/h17-19,21-24,32-33H,2-16,20,25-31H2,1H3/q+1
• InChIKey: PSBMIXVOJZQGSA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 74.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.92
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine?

The IUPAC name of 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine (CID 54205278) is 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine.

What is the SMILES notation for 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine?

The canonical SMILES for 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine is CCCCCCCCCCCCCCCCCCOCC(CS(=O)CCOCC[n+]1ccccc1)Oc1ccncn1.

What is the InChIKey of 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine?

The InChIKey is PSBMIXVOJZQGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-40-30-33(41-34-21-22-35-32-36-34)31-42(38)29-28-39-27-25-37-23-18-17-19-24-37/h17-19,21-24,32-33H,2-16,20,25-31H2,1H3/q+1.

What are the key properties of 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine?

4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine has a molecular weight of 604.92 g/mol, XLogP of 7.26, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-octadecoxy-3-[2-(2-pyridin-1-ium-1-ylethoxy)ethylsulfinyl]propan-2-yl]oxypyrimidine is sourced from PubChem (CID 54205278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).