[5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C33H56IN3O6 — CID 15724581

About [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

[5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15724581) has the molecular formula C33H56IN3O6 and a molecular weight of 717.73 g/mol. Its IUPAC name is [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 15724581
• Molecular Formula: C33H56IN3O6
• Molecular Weight: 717.73 g/mol
• Exact Mass: 717.32
• IUPAC Name: [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCNC(=O)OCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
• InChI: InChI=1S/C33H55N3O6.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-32(38)40-26-30-21-22-31(42-30)27-41-33(39)36(28(3)37)25-29-20-17-19-24-35(29)5-2;/h17,19-20,24,30-31H,4-16,18,21-23,25-27H2,1-3H3;1H
• InChIKey: QLQLLKYQGUVKLH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.73
LogP ≤ 5	3.85
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15724581) is [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

What is the SMILES notation for [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The canonical SMILES for [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCNC(=O)OCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-].

What is the InChIKey of [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The InChIKey is QLQLLKYQGUVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O6.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-32(38)40-26-30-21-22-31(42-30)27-41-33(39)36(28(3)37)25-29-20-17-19-24-35(29)5-2;/h17,19-20,24,30-31H,4-16,18,21-23,25-27H2,1-3H3;1H.

What are the key properties of [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

[5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 717.73 g/mol, XLogP of 3.85, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15724581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).