N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide

C33H53IN2O2 — CID 19015129

About N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide (PubChem CID 19015129) has the molecular formula C33H53IN2O2 and a molecular weight of 636.70 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide.

Molecular Properties

• Compound Name: N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide
• PubChem CID: 19015129
• Molecular Formula: C33H53IN2O2
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.32
• IUPAC Name: N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)c(C)c1.[I-]
• InChI: InChI=1S/C33H53N2O2.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-37-32-23-24-33(29(3)27-32)35(30(4)36)28-31-22-19-20-25-34(31)6-2;/h19-20,22-25,27H,5-18,21,26,28H2,1-4H3;1H/q+1;/p-1
• InChIKey: MSGXHQBEBQCOBF-UHFFFAOYSA-M
• XLogP: 5.72
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide?

The IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide (CID 19015129) is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide.

What is the SMILES notation for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide?

The canonical SMILES for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide is CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)c(C)c1.[I-].

What is the InChIKey of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide?

The InChIKey is MSGXHQBEBQCOBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H53N2O2.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-37-32-23-24-33(29(3)27-32)35(30(4)36)28-31-22-19-20-25-34(31)6-2;/h19-20,22-25,27H,5-18,21,26,28H2,1-4H3;1H/q+1;/p-1.

What are the key properties of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide?

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide has a molecular weight of 636.70 g/mol, XLogP of 5.72, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide is sourced from PubChem (CID 19015129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).