trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride

C34H66ClN3O5S — CID 67913582

About trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride

trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride (PubChem CID 67913582) has the molecular formula C34H66ClN3O5S and a molecular weight of 664.44 g/mol. Its IUPAC name is trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride.

Molecular Properties

• Compound Name: trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
• PubChem CID: 67913582
• Molecular Formula: C34H66ClN3O5S
• Molecular Weight: 664.44 g/mol
• Exact Mass: 663.44
• IUPAC Name: trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCOCCC[N+](C)(C)C)Oc1ncccn1.[Cl-]
• InChI: InChI=1S/C34H66N3O5S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-31-33(42-34-35-24-21-25-36-34)32-43(38,39)30-23-29-40-28-22-26-37(2,3)4;/h21,24-25,33H,5-20,22-23,26-32H2,1-4H3;1H/q+1;/p-1
• InChIKey: LNIVUHHCJVTNRJ-UHFFFAOYSA-M
• XLogP: 4.42
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride?

The IUPAC name of trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride (CID 67913582) is trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride.

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

The canonical SMILES for trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCOCCC[N+](C)(C)C)Oc1ncccn1.[Cl-].

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

The InChIKey is LNIVUHHCJVTNRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H66N3O5S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-31-33(42-34-35-24-21-25-36-34)32-43(38,39)30-23-29-40-28-22-26-37(2,3)4;/h21,24-25,33H,5-20,22-23,26-32H2,1-4H3;1H/q+1;/p-1.

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

trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride has a molecular weight of 664.44 g/mol, XLogP of 4.42, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride is sourced from PubChem (CID 67913582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).