N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide

C33H53IN2O3 — CID 19015837

About N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide (PubChem CID 19015837) has the molecular formula C33H53IN2O3 and a molecular weight of 652.70 g/mol. Its IUPAC name is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide.

Molecular Properties

• Compound Name: N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
• PubChem CID: 19015837
• Molecular Formula: C33H53IN2O3
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.31
• IUPAC Name: N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
• InChI: InChI=1S/C33H53N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-38-32-24-23-30(27-33(32)37-4)35(29(3)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: IHUUBQDSSWOWCV-UHFFFAOYSA-M
• XLogP: 5.42
• TPSA: 42.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	5.42
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 N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide?

The IUPAC name of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide (CID 19015837) is N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide.

What is the SMILES notation for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide?

The canonical SMILES for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide is CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-].

What is the InChIKey of N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide?

The InChIKey is IHUUBQDSSWOWCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H53N2O3.HI/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-26-38-32-24-23-30(27-33(32)37-4)35(29(3)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-3-methoxyphenyl)acetamide iodide?

N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide has a molecular weight of 652.70 g/mol, XLogP of 5.42, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide is sourced from PubChem (CID 19015837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).