2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C31H55IN2O5 — CID 19886475

About 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 19886475) has the molecular formula C31H55IN2O5 and a molecular weight of 662.69 g/mol. Its IUPAC name is 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 19886475
• Molecular Formula: C31H55IN2O5
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.32
• IUPAC Name: 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCCOCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
• InChI: InChI=1S/C31H55N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-36-24-25-37-26-27-38-31(35)33(29(3)34)28-30-21-18-19-22-32(30)5-2;/h18-19,21-22H,4-17,20,23-28H2,1-3H3;1H/q+1;/p-1
• InChIKey: RSXJUFFCCRRAJL-UHFFFAOYSA-M
• XLogP: 4.00
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 19886475) is 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

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

The canonical SMILES for 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCOCCOCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-].

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

The InChIKey is RSXJUFFCCRRAJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H55N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-36-24-25-37-26-27-38-31(35)33(29(3)34)28-30-21-18-19-22-32(30)5-2;/h18-19,21-22H,4-17,20,23-28H2,1-3H3;1H/q+1;/p-1.

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

2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 662.69 g/mol, XLogP of 4.00, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 19886475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).