3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride

C32H56ClN3O5S2 — CID 67913554

About 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride

3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride (PubChem CID 67913554) has the molecular formula C32H56ClN3O5S2 and a molecular weight of 662.40 g/mol. Its IUPAC name is 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride.

Molecular Properties

• Compound Name: 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
• PubChem CID: 67913554
• Molecular Formula: C32H56ClN3O5S2
• Molecular Weight: 662.40 g/mol
• Exact Mass: 661.33
• IUPAC Name: 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCOCC[n+]1ccsc1)Oc1ncccn1.[Cl-]
• InChI: InChI=1S/C32H56N3O5S2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-39-28-31(40-32-33-19-18-20-34-32)29-42(36,37)27-25-38-24-21-35-22-26-41-30-35;/h18-20,22,26,30-31H,2-17,21,23-25,27-29H2,1H3;1H/q+1;/p-1
• InChIKey: BVXCMCUIAOJZLZ-UHFFFAOYSA-M
• XLogP: 3.99
• TPSA: 91.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride?

The IUPAC name of 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride (CID 67913554) is 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride.

What is the SMILES notation for 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride?

The canonical SMILES for 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCOCC[n+]1ccsc1)Oc1ncccn1.[Cl-].

What is the InChIKey of 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride?

The InChIKey is BVXCMCUIAOJZLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H56N3O5S2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-39-28-31(40-32-33-19-18-20-34-32)29-42(36,37)27-25-38-24-21-35-22-26-41-30-35;/h18-20,22,26,30-31H,2-17,21,23-25,27-29H2,1H3;1H/q+1;/p-1.

What are the key properties of 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride?

3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride has a molecular weight of 662.40 g/mol, XLogP of 3.99, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride is sourced from PubChem (CID 67913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).