N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide

C39H55IN2O3 — CID 19016410

About N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide

N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide (PubChem CID 19016410) has the molecular formula C39H55IN2O3 and a molecular weight of 726.78 g/mol. Its IUPAC name is N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide.

Molecular Properties

• Compound Name: N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide
• PubChem CID: 19016410
• Molecular Formula: C39H55IN2O3
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.33
• IUPAC Name: N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2)c(C)c1.[I-]
• InChI: InChI=1S/C39H55N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-44-36-27-28-37(33(3)31-36)39(43)41(38(42)34-24-19-18-20-25-34)32-35-26-21-22-29-40(35)5-2;/h18-22,24-29,31H,4-17,23,30,32H2,1-3H3;1H/q+1;/p-1
• InChIKey: VIZZHJMQJSBKQU-UHFFFAOYSA-M
• XLogP: 6.65
• TPSA: 50.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	6.65
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide?

The IUPAC name of N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide (CID 19016410) is N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide.

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

The canonical SMILES for N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2)c(C)c1.[I-].

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

The InChIKey is VIZZHJMQJSBKQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H55N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-44-36-27-28-37(33(3)31-36)39(43)41(38(42)34-24-19-18-20-25-34)32-35-26-21-22-29-40(35)5-2;/h18-22,24-29,31H,4-17,23,30,32H2,1-3H3;1H/q+1;/p-1.

What are the key properties of N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide?

N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide has a molecular weight of 726.78 g/mol, XLogP of 6.65, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide is sourced from PubChem (CID 19016410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).