N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide

C29H45IN2O2 — CID 19014882

About N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide

N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide (PubChem CID 19014882) has the molecular formula C29H45IN2O2 and a molecular weight of 580.60 g/mol. Its IUPAC name is N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide.

Molecular Properties

• Compound Name: N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide
• PubChem CID: 19014882
• Molecular Formula: C29H45IN2O2
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.25
• IUPAC Name: N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(N(Cc2ccc[n+](CC)c2)C(C)=O)c(C)c1.[I-]
• InChI: InChI=1S/C29H45N2O2.HI/c1-5-7-8-9-10-11-12-13-14-15-21-33-28-18-19-29(25(3)22-28)31(26(4)32)24-27-17-16-20-30(6-2)23-27;/h16-20,22-23H,5-15,21,24H2,1-4H3;1H/q+1;/p-1
• InChIKey: QFHHYGAKNXBELO-UHFFFAOYSA-M
• XLogP: 4.16
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	4.16
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-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide?

The IUPAC name of N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide (CID 19014882) is N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide.

What is the SMILES notation for N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide?

The canonical SMILES for N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide is CCCCCCCCCCCCOc1ccc(N(Cc2ccc[n+](CC)c2)C(C)=O)c(C)c1.[I-].

What is the InChIKey of N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide?

The InChIKey is QFHHYGAKNXBELO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H45N2O2.HI/c1-5-7-8-9-10-11-12-13-14-15-21-33-28-18-19-29(25(3)22-28)31(26(4)32)24-27-17-16-20-30(6-2)23-27;/h16-20,22-23H,5-15,21,24H2,1-4H3;1H/q+1;/p-1.

What are the key properties of N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide?

N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide has a molecular weight of 580.60 g/mol, XLogP of 4.16, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide is sourced from PubChem (CID 19014882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).