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

C34H66ClN3O5S — CID 19901102

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

trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride (PubChem CID 19901102) has the molecular formula C34H66ClN3O5S and a molecular weight of 664.44 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride.

Molecular Properties

• Compound Name: trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride
• PubChem CID: 19901102
• Molecular Formula: C34H66ClN3O5S
• Molecular Weight: 664.44 g/mol
• Exact Mass: 663.44
• IUPAC Name: trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)CCOCCOCC[N+](C)(C)C)Oc1ncccn1.[Cl-]
• InChI: InChI=1S/C34H66N3O5S.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-41-31-33(42-34-35-22-21-23-36-34)32-43(38)30-29-40-28-27-39-26-24-37(2,3)4;/h21-23,33H,5-20,24-32H2,1-4H3;1H/q+1;/p-1
• InChIKey: CBSNLDYAWCMPEQ-UHFFFAOYSA-M
• XLogP: 3.99
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.44
LogP ≤ 5	3.99
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-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride?

The IUPAC name of trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride (CID 19901102) is trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride.

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

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

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

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

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

trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride has a molecular weight of 664.44 g/mol, XLogP of 3.99, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride is sourced from PubChem (CID 19901102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).