2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide

C37H53IN2O4 — CID 19015136

About 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide

2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide (PubChem CID 19015136) has the molecular formula C37H53IN2O4 and a molecular weight of 716.75 g/mol. Its IUPAC name is 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide.

Molecular Properties

• Compound Name: 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
• PubChem CID: 19015136
• Molecular Formula: C37H53IN2O4
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.31
• IUPAC Name: 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2OC)cc1OC.[I-]
• InChI: InChI=1S/C37H53N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-43-35-22-21-32(28-36(35)42-4)30-39(29-31-23-25-38(2)26-24-31)37(40)33-19-16-17-20-34(33)41-3;/h16-17,19-26,28H,5-15,18,27,29-30H2,1-4H3;1H/q+1;/p-1
• InChIKey: HPQBXFIJCAEDML-UHFFFAOYSA-M
• XLogP: 5.45
• TPSA: 51.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?

The IUPAC name of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide (CID 19015136) is 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide.

What is the SMILES notation for 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?

The canonical SMILES for 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2OC)cc1OC.[I-].

What is the InChIKey of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?

The InChIKey is HPQBXFIJCAEDML-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H53N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-27-43-35-22-21-32(28-36(35)42-4)30-39(29-31-23-25-38(2)26-24-31)37(40)33-19-16-17-20-34(33)41-3;/h16-17,19-26,28H,5-15,18,27,29-30H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?

2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide has a molecular weight of 716.75 g/mol, XLogP of 5.45, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide is sourced from PubChem (CID 19015136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).