2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide

C30H47IN2O3 — CID 19015364

About 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide

2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide (PubChem CID 19015364) has the molecular formula C30H47IN2O3 and a molecular weight of 610.62 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide
• PubChem CID: 19015364
• Molecular Formula: C30H47IN2O3
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.26
• IUPAC Name: 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide
• SMILES: CCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](C)cc2)cc1C(C)(C)C.[I-]
• InChI: InChI=1S/C30H46N2O3.HI/c1-6-7-8-9-10-11-12-13-22-34-28-15-14-26(23-27(28)30(2,3)4)35-24-29(33)31-19-16-25-17-20-32(5)21-18-25;/h14-15,17-18,20-21,23H,6-13,16,19,22,24H2,1-5H3;1H
• InChIKey: CGMQKRACWGXHCN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide?

The IUPAC name of 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide (CID 19015364) is 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide.

What is the SMILES notation for 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide?

The canonical SMILES for 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide is CCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](C)cc2)cc1C(C)(C)C.[I-].

What is the InChIKey of 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide?

The InChIKey is CGMQKRACWGXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3.HI/c1-6-7-8-9-10-11-12-13-22-34-28-15-14-26(23-27(28)30(2,3)4)35-24-29(33)31-19-16-25-17-20-32(5)21-18-25;/h14-15,17-18,20-21,23H,6-13,16,19,22,24H2,1-5H3;1H.

What are the key properties of 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide?

2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide has a molecular weight of 610.62 g/mol, XLogP of 3.07, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide is sourced from PubChem (CID 19015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).