N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide

C34H55IN2O2 — CID 19015922

About N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide

N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide (PubChem CID 19015922) has the molecular formula C34H55IN2O2 and a molecular weight of 650.73 g/mol. Its IUPAC name is N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide
• PubChem CID: 19015922
• Molecular Formula: C34H55IN2O2
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.33
• IUPAC Name: N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide
• SMILES: CCCCCCCCCCCCCCOc1c(N(Cc2cccc[n+]2CC)C(C)=O)cccc1C(C)(C)C.[I-]
• InChI: InChI=1S/C34H55N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-21-27-38-33-31(34(4,5)6)24-22-25-32(33)36(29(3)37)28-30-23-19-20-26-35(30)8-2;/h19-20,22-26H,7-18,21,27-28H2,1-6H3;1H/q+1;/p-1
• InChIKey: WTMCIXUZJJBLMU-UHFFFAOYSA-M
• XLogP: 5.93
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	5.93
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-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide?

The IUPAC name of N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide (CID 19015922) is N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide.

What is the SMILES notation for N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide?

The canonical SMILES for N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1c(N(Cc2cccc[n+]2CC)C(C)=O)cccc1C(C)(C)C.[I-].

What is the InChIKey of N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide?

The InChIKey is WTMCIXUZJJBLMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H55N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-21-27-38-33-31(34(4,5)6)24-22-25-32(33)36(29(3)37)28-30-23-19-20-26-35(30)8-2;/h19-20,22-26H,7-18,21,27-28H2,1-6H3;1H/q+1;/p-1.

What are the key properties of N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide?

N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide has a molecular weight of 650.73 g/mol, XLogP of 5.93, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide is sourced from PubChem (CID 19015922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).