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

C30H46ClIN2O3 — CID 19016132

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

2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide (PubChem CID 19016132) has the molecular formula C30H46ClIN2O3 and a molecular weight of 645.07 g/mol. Its IUPAC name is 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide
• PubChem CID: 19016132
• Molecular Formula: C30H46ClIN2O3
• Molecular Weight: 645.07 g/mol
• Exact Mass: 644.22
• IUPAC Name: 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide
• SMILES: CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CCC)cc2)cc1Cl.[I-]
• InChI: InChI=1S/C30H45ClN2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-23-35-29-15-14-27(24-28(29)31)36-25-30(34)32-19-16-26-17-21-33(20-4-2)22-18-26;/h14-15,17-18,21-22,24H,3-13,16,19-20,23,25H2,1-2H3;1H
• InChIKey: HSNPWGCEAAXCEO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.07
LogP ≤ 5	4.08
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-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide?

The IUPAC name of 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide (CID 19016132) is 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide.

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

The canonical SMILES for 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide is CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cc[n+](CCC)cc2)cc1Cl.[I-].

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

The InChIKey is HSNPWGCEAAXCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-23-35-29-15-14-27(24-28(29)31)36-25-30(34)32-19-16-26-17-21-33(20-4-2)22-18-26;/h14-15,17-18,21-22,24H,3-13,16,19-20,23,25H2,1-2H3;1H.

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

2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide has a molecular weight of 645.07 g/mol, XLogP of 4.08, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide is sourced from PubChem (CID 19016132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).