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

C30H46ClIN2O2 — CID 19015410

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

N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide (PubChem CID 19015410) has the molecular formula C30H46ClIN2O2 and a molecular weight of 629.07 g/mol. Its IUPAC name is N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide.

Molecular Properties

• Compound Name: N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide
• PubChem CID: 19015410
• Molecular Formula: C30H46ClIN2O2
• Molecular Weight: 629.07 g/mol
• Exact Mass: 628.23
• IUPAC Name: N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide
• SMILES: CCCCCCCCCCCCCCOc1c(Cl)cccc1N(Cc1cc[n+](CC)cc1)C(C)=O.[I-]
• InChI: InChI=1S/C30H46ClN2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-24-35-30-28(31)18-17-19-29(30)33(26(3)34)25-27-20-22-32(5-2)23-21-27;/h17-23H,4-16,24-25H2,1-3H3;1H/q+1;/p-1
• InChIKey: UBGRGPAVHJOXAS-UHFFFAOYSA-M
• XLogP: 5.28
• TPSA: 33.42 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.07
LogP ≤ 5	5.28
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-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide?

The IUPAC name of N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide (CID 19015410) is N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide.

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

The canonical SMILES for N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide is CCCCCCCCCCCCCCOc1c(Cl)cccc1N(Cc1cc[n+](CC)cc1)C(C)=O.[I-].

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

The InChIKey is UBGRGPAVHJOXAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H46ClN2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-24-35-30-28(31)18-17-19-29(30)33(26(3)34)25-27-20-22-32(5-2)23-21-27;/h17-23H,4-16,24-25H2,1-3H3;1H/q+1;/p-1.

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

N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide has a molecular weight of 629.07 g/mol, XLogP of 5.28, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide iodide is sourced from PubChem (CID 19015410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).