4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide

C33H53IN2O3 — CID 19016140

About 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide

4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide (PubChem CID 19016140) has the molecular formula C33H53IN2O3 and a molecular weight of 652.70 g/mol. Its IUPAC name is 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide.

Molecular Properties

• Compound Name: 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
• PubChem CID: 19016140
• Molecular Formula: C33H53IN2O3
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.31
• IUPAC Name: 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)c(OC)c1.[I-]
• InChI: InChI=1S/C33H52N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-30-22-23-31(32(27-30)37-3)33(36)34-28-29-21-18-19-25-35(29)24-5-2;/h18-19,21-23,25,27H,4-17,20,24,26,28H2,1-3H3;1H
• InChIKey: LXWYFMOWDSVHDM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide?

The IUPAC name of 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide (CID 19016140) is 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide.

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

The canonical SMILES for 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2CCC)c(OC)c1.[I-].

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

The InChIKey is LXWYFMOWDSVHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-26-38-30-22-23-31(32(27-30)37-3)33(36)34-28-29-21-18-19-25-35(29)24-5-2;/h18-19,21-23,25,27H,4-17,20,24,26,28H2,1-3H3;1H.

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

4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide has a molecular weight of 652.70 g/mol, XLogP of 5.19, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide is sourced from PubChem (CID 19016140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).