[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate

C32H63NO8P+ — CID 139628939

About [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate

[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate (PubChem CID 139628939) has the molecular formula C32H63NO8P+ and a molecular weight of 620.83 g/mol. Its IUPAC name is [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
• PubChem CID: 139628939
• Molecular Formula: C32H63NO8P+
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.43
• IUPAC Name: [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+]1(C)CCCC1)OC(=O)CC(C)=O
• InChI: InChI=1S/C32H62NO8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-38-28-31(41-32(35)27-30(2)34)29-40-42(36,37)39-26-24-33(3)22-19-20-23-33/h31H,4-29H2,1-3H3/p+1
• InChIKey: IZSGLOBVUUSKCQ-UHFFFAOYSA-O
• XLogP: 7.53
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate?

The IUPAC name of [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate (CID 139628939) is [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate.

What is the SMILES notation for [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate?

The canonical SMILES for [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+]1(C)CCCC1)OC(=O)CC(C)=O.

What is the InChIKey of [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate?

The InChIKey is IZSGLOBVUUSKCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H62NO8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-38-28-31(41-32(35)27-30(2)34)29-40-42(36,37)39-26-24-33(3)22-19-20-23-33/h31H,4-29H2,1-3H3/p+1.

What are the key properties of [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate?

[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate has a molecular weight of 620.83 g/mol, XLogP of 7.53, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate is sourced from PubChem (CID 139628939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).