methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride

C31H55ClN2O6 — CID 67882257

About methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride

methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride (PubChem CID 67882257) has the molecular formula C31H55ClN2O6 and a molecular weight of 587.24 g/mol. Its IUPAC name is methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride.

Molecular Properties

• Compound Name: methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
• PubChem CID: 67882257
• Molecular Formula: C31H55ClN2O6
• Molecular Weight: 587.24 g/mol
• Exact Mass: 586.37
• IUPAC Name: methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCC[n+]1ccccc1)OC(=O)OC.[Cl-]
• InChI: InChI=1S/C31H54N2O6.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-37-27-29(39-31(35)36-2)28-38-30(34)32-22-25-33-23-19-18-20-24-33;/h18-20,23-24,29H,3-17,21-22,25-28H2,1-2H3;1H/t29-;/m0./s1
• InChIKey: HCNYSWWNOOLUTO-JMAPEOGHSA-N
• XLogP: 4.13
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.24
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride?

The IUPAC name of methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride (CID 67882257) is methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride.

What is the SMILES notation for methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride?

The canonical SMILES for methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride is CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)NCC[n+]1ccccc1)OC(=O)OC.[Cl-].

What is the InChIKey of methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride?

The InChIKey is HCNYSWWNOOLUTO-JMAPEOGHSA-N. The full InChI is InChI=1S/C31H54N2O6.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-37-27-29(39-31(35)36-2)28-38-30(34)32-22-25-33-23-19-18-20-24-33;/h18-20,23-24,29H,3-17,21-22,25-28H2,1-2H3;1H/t29-;/m0./s1.

What are the key properties of methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride?

methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride has a molecular weight of 587.24 g/mol, XLogP of 4.13, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [(2S)-1-octadecoxy-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propan-2-yl] carbonate chloride is sourced from PubChem (CID 67882257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).