trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride

C32H62ClN3O4 — CID 15058573

About trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride

trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride (PubChem CID 15058573) has the molecular formula C32H62ClN3O4 and a molecular weight of 588.32 g/mol. Its IUPAC name is trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride.

Molecular Properties

• Compound Name: trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride
• PubChem CID: 15058573
• Molecular Formula: C32H62ClN3O4
• Molecular Weight: 588.32 g/mol
• Exact Mass: 587.44
• IUPAC Name: trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COCCOCC[N+](C)(C)C)Oc1ccncn1.[Cl-]
• InChI: InChI=1S/C32H62N3O4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-28-31(39-32-21-22-33-30-34-32)29-38-27-26-36-25-23-35(2,3)4;/h21-22,30-31H,5-20,23-29H2,1-4H3;1H/q+1;/p-1
• InChIKey: XSJBLIXDGSPVHR-UHFFFAOYSA-M
• XLogP: 4.25
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.32
LogP ≤ 5	4.25
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-4-yloxypropoxy)ethoxy]ethyl]azanium chloride?

The IUPAC name of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride (CID 15058573) is trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride.

What is the SMILES notation for trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride?

The canonical SMILES for trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride is CCCCCCCCCCCCCCCCCCOCC(COCCOCC[N+](C)(C)C)Oc1ccncn1.[Cl-].

What is the InChIKey of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride?

The InChIKey is XSJBLIXDGSPVHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H62N3O4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-28-31(39-32-21-22-33-30-34-32)29-38-27-26-36-25-23-35(2,3)4;/h21-22,30-31H,5-20,23-29H2,1-4H3;1H/q+1;/p-1.

What are the key properties of trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride?

trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride has a molecular weight of 588.32 g/mol, XLogP of 4.25, 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-4-yloxypropoxy)ethoxy]ethyl]azanium chloride is sourced from PubChem (CID 15058573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).