[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride

C41H64ClN3O6 — CID 70390530

About [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride (PubChem CID 70390530) has the molecular formula C41H64ClN3O6 and a molecular weight of 730.43 g/mol. Its IUPAC name is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride.

Molecular Properties

• Compound Name: [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
• PubChem CID: 70390530
• Molecular Formula: C41H64ClN3O6
• Molecular Weight: 730.43 g/mol
• Exact Mass: 729.45
• IUPAC Name: [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2)CCCO1.[Cl-]
• InChI: InChI=1S/C41H63N3O6.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-42-39(46)48-34-41(29-25-32-50-41)35-49-40(47)44(38(45)36-26-20-19-21-27-36)33-37-28-22-24-31-43(37)4-2;/h19-22,24,26-28,31H,3-18,23,25,29-30,32-35H2,1-2H3;1H
• InChIKey: JZNFQADSGBZXQR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.43
LogP ≤ 5	6.31
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 [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride (CID 70390530) is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride.

What is the SMILES notation for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The canonical SMILES for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2)CCCO1.[Cl-].

What is the InChIKey of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The InChIKey is JZNFQADSGBZXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N3O6.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-42-39(46)48-34-41(29-25-32-50-41)35-49-40(47)44(38(45)36-26-20-19-21-27-36)33-37-28-22-24-31-43(37)4-2;/h19-22,24,26-28,31H,3-18,23,25,29-30,32-35H2,1-2H3;1H.

What are the key properties of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride has a molecular weight of 730.43 g/mol, XLogP of 6.31, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride is sourced from PubChem (CID 70390530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).