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

C31H55IN2O3 — CID 15724577

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

icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15724577) has the molecular formula C31H55IN2O3 and a molecular weight of 630.70 g/mol. Its IUPAC name is icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 15724577
• Molecular Formula: C31H55IN2O3
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.33
• IUPAC Name: icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
• InChI: InChI=1S/C31H55N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-36-31(35)33(29(3)34)28-30-25-22-23-26-32(30)5-2;/h22-23,25-26H,4-21,24,27-28H2,1-3H3;1H/q+1;/p-1
• InChIKey: BMJVIEQPEADXMT-UHFFFAOYSA-M
• XLogP: 5.52
• TPSA: 50.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15724577) is icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

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

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

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

The InChIKey is BMJVIEQPEADXMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H55N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-36-31(35)33(29(3)34)28-30-25-22-23-26-32(30)5-2;/h22-23,25-26H,4-21,24,27-28H2,1-3H3;1H/q+1;/p-1.

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

icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 630.70 g/mol, XLogP of 5.52, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15724577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).