N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide

C30H45IN2O3 — CID 19014954

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

N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide (PubChem CID 19014954) has the molecular formula C30H45IN2O3 and a molecular weight of 608.61 g/mol. Its IUPAC name is N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide.

Molecular Properties

• Compound Name: N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
• PubChem CID: 19014954
• Molecular Formula: C30H45IN2O3
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.25
• IUPAC Name: N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)c(C)c1.[I-]
• InChI: InChI=1S/C30H45N2O3.HI/c1-5-7-8-9-10-11-12-13-14-17-22-35-28-19-20-29(25(3)23-28)30(34)32(26(4)33)24-27-18-15-16-21-31(27)6-2;/h15-16,18-21,23H,5-14,17,22,24H2,1-4H3;1H/q+1;/p-1
• InChIKey: KYHAJLLWXZRSRL-UHFFFAOYSA-M
• XLogP: 3.80
• TPSA: 50.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	3.80
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide (CID 19014954) is N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide.

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

The canonical SMILES for N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide is CCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)c(C)c1.[I-].

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

The InChIKey is KYHAJLLWXZRSRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H45N2O3.HI/c1-5-7-8-9-10-11-12-13-14-17-22-35-28-19-20-29(25(3)23-28)30(34)32(26(4)33)24-27-18-15-16-21-31(27)6-2;/h15-16,18-21,23H,5-14,17,22,24H2,1-4H3;1H/q+1;/p-1.

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

N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide has a molecular weight of 608.61 g/mol, XLogP of 3.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide is sourced from PubChem (CID 19014954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).