N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide

C42H62ClIN2O2 — CID 19016337

About N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide

N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide (PubChem CID 19016337) has the molecular formula C42H62ClIN2O2 and a molecular weight of 789.33 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
• PubChem CID: 19016337
• Molecular Formula: C42H62ClIN2O2
• Molecular Weight: 789.33 g/mol
• Exact Mass: 788.35
• IUPAC Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](CC)c2)C(=O)c2ccccc2Cl)cc1C(C)(C)C.[I-]
• InChI: InChI=1S/C42H62ClN2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-30-47-40-28-27-35(31-38(40)42(3,4)5)33-45(34-36-24-23-29-44(7-2)32-36)41(46)37-25-20-21-26-39(37)43;/h20-21,23-29,31-32H,6-19,22,30,33-34H2,1-5H3;1H/q+1;/p-1
• InChIKey: XXDOEBUCUJLKHX-UHFFFAOYSA-M
• XLogP: 8.65
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.33
LogP ≤ 5	8.65
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-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide?

The IUPAC name of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide (CID 19016337) is N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide.

What is the SMILES notation for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide?

The canonical SMILES for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](CC)c2)C(=O)c2ccccc2Cl)cc1C(C)(C)C.[I-].

What is the InChIKey of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide?

The InChIKey is XXDOEBUCUJLKHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H62ClN2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-30-47-40-28-27-35(31-38(40)42(3,4)5)33-45(34-36-24-23-29-44(7-2)32-36)41(46)37-25-20-21-26-39(37)43;/h20-21,23-29,31-32H,6-19,22,30,33-34H2,1-5H3;1H/q+1;/p-1.

What are the key properties of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide?

N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide has a molecular weight of 789.33 g/mol, XLogP of 8.65, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide is sourced from PubChem (CID 19016337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).