2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride

C34H64ClN3O4S — CID 19901003

About 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride

2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride (PubChem CID 19901003) has the molecular formula C34H64ClN3O4S and a molecular weight of 646.42 g/mol. Its IUPAC name is 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride
• PubChem CID: 19901003
• Molecular Formula: C34H64ClN3O4S
• Molecular Weight: 646.42 g/mol
• Exact Mass: 645.43
• IUPAC Name: 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CS(=O)CCOCC[N+]1(C)CCCC1)Oc1ncccn1.[Cl-]
• InChI: InChI=1S/C34H64N3O4S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-40-31-33(41-34-35-22-21-23-36-34)32-42(38)30-29-39-28-26-37(2)24-18-19-25-37;/h21-23,33H,3-20,24-32H2,1-2H3;1H/q+1;/p-1
• InChIKey: QKQPBKNOMRXSMQ-UHFFFAOYSA-M
• XLogP: 4.51
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.42
LogP ≤ 5	4.51
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 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride?

The IUPAC name of 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride (CID 19901003) is 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride.

What is the SMILES notation for 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride?

The canonical SMILES for 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride is CCCCCCCCCCCCCCCCCCOCC(CS(=O)CCOCC[N+]1(C)CCCC1)Oc1ncccn1.[Cl-].

What is the InChIKey of 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride?

The InChIKey is QKQPBKNOMRXSMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H64N3O4S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-40-31-33(41-34-35-22-21-23-36-34)32-42(38)30-29-39-28-26-37(2)24-18-19-25-37;/h21-23,33H,3-20,24-32H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride?

2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride has a molecular weight of 646.42 g/mol, XLogP of 4.51, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethylsulfinyl]-3-octadecoxypropan-2-yl]oxypyrimidine chloride is sourced from PubChem (CID 19901003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).