2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide

C34H55N2O3+ — CID 19016104

About 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide

2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide (PubChem CID 19016104) has the molecular formula C34H55N2O3+ and a molecular weight of 539.83 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
• PubChem CID: 19016104
• Molecular Formula: C34H55N2O3+
• Molecular Weight: 539.83 g/mol
• Exact Mass: 539.42
• IUPAC Name: 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
• SMILES: CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CCC)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C34H54N2O3/c1-6-8-9-10-11-12-13-14-15-16-26-38-32-18-17-30(27-31(32)34(3,4)5)39-28-33(37)35-22-19-29-20-24-36(23-7-2)25-21-29/h17-18,20-21,24-25,27H,6-16,19,22-23,26,28H2,1-5H3/p+1
• InChIKey: GAIKKXBQWGQIPM-UHFFFAOYSA-O
• XLogP: 7.72
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.83
LogP ≤ 5	7.72
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide?

The IUPAC name of 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide (CID 19016104) is 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide.

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

The canonical SMILES for 2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide is CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CCC)cc2)cc1C(C)(C)C.

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

The InChIKey is GAIKKXBQWGQIPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H54N2O3/c1-6-8-9-10-11-12-13-14-15-16-26-38-32-18-17-30(27-31(32)34(3,4)5)39-28-33(37)35-22-19-29-20-24-36(23-7-2)25-21-29/h17-18,20-21,24-25,27H,6-16,19,22-23,26,28H2,1-5H3/p+1.

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

2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide has a molecular weight of 539.83 g/mol, XLogP of 7.72, 20 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-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide is sourced from PubChem (CID 19016104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).