trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride

C32H62ClN3O3S — CID 67913553

About trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride

trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride (PubChem CID 67913553) has the molecular formula C32H62ClN3O3S and a molecular weight of 604.39 g/mol. Its IUPAC name is trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride.

Molecular Properties

• Compound Name: trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride
• PubChem CID: 67913553
• Molecular Formula: C32H62ClN3O3S
• Molecular Weight: 604.39 g/mol
• Exact Mass: 603.42
• IUPAC Name: trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CSCCOCC[N+](C)(C)C)Oc1ncccn1.[Cl-]
• InChI: InChI=1S/C32H62N3O3S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-29-31(38-32-33-22-21-23-34-32)30-39-28-27-36-26-24-35(2,3)4;/h21-23,31H,5-20,24-30H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZNFQHFRIBCZCCQ-UHFFFAOYSA-M
• XLogP: 4.96
• TPSA: 53.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.39
LogP ≤ 5	4.96
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride?

The IUPAC name of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride (CID 67913553) is trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride.

What is the SMILES notation for trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride?

The canonical SMILES for trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride is CCCCCCCCCCCCCCCCCCOCC(CSCCOCC[N+](C)(C)C)Oc1ncccn1.[Cl-].

What is the InChIKey of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride?

The InChIKey is ZNFQHFRIBCZCCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H62N3O3S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37-29-31(38-32-33-22-21-23-34-32)30-39-28-27-36-26-24-35(2,3)4;/h21-23,31H,5-20,24-30H2,1-4H3;1H/q+1;/p-1.

What are the key properties of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride?

trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride has a molecular weight of 604.39 g/mol, XLogP of 4.96, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride is sourced from PubChem (CID 67913553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).