N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide

C36H59IN2O2 — CID 19015224

About N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide

N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide (PubChem CID 19015224) has the molecular formula C36H59IN2O2 and a molecular weight of 678.78 g/mol. Its IUPAC name is N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
• PubChem CID: 19015224
• Molecular Formula: C36H59IN2O2
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.36
• IUPAC Name: N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
• SMILES: CCCCCCCCCCCCCCOc1c(CN(Cc2cc[n+](CCC)cc2)C(C)=O)cccc1C(C)(C)C.[I-]
• InChI: InChI=1S/C36H59N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-28-40-35-33(21-20-22-34(35)36(4,5)6)30-38(31(3)39)29-32-23-26-37(25-8-2)27-24-32;/h20-24,26-27H,7-19,25,28-30H2,1-6H3;1H/q+1;/p-1
• InChIKey: KCZXXHVQUPAZGJ-UHFFFAOYSA-M
• XLogP: 6.31
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	6.31
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)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?

The IUPAC name of N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide (CID 19015224) is N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide.

What is the SMILES notation for N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?

The canonical SMILES for N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1c(CN(Cc2cc[n+](CCC)cc2)C(C)=O)cccc1C(C)(C)C.[I-].

What is the InChIKey of N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?

The InChIKey is KCZXXHVQUPAZGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H59N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-28-40-35-33(21-20-22-34(35)36(4,5)6)30-38(31(3)39)29-32-23-26-37(25-8-2)27-24-32;/h20-24,26-27H,7-19,25,28-30H2,1-6H3;1H/q+1;/p-1.

What are the key properties of N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide?

N-[(3-tert-butyl-2-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide has a molecular weight of 678.78 g/mol, XLogP of 6.31, 20 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)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide is sourced from PubChem (CID 19015224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).