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

C32H50ClN2O3+ — CID 19015086

IUPAC2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cccc(OCC(=O)NCCc2cc[n+](CCC)cc2)c1Cl
InChIInChI=1S/C32H49ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-26-37-29-17-16-18-30(32(29)33)38-27-31(36)34-22-19-28-20-24-35(23-4-2)25-21-28/h16-18,20-21,24-25H,3-15,19,22-23,26-27H2,1-2H3/p+1
InChIKeyXEWOGXDMRLISHZ-UHFFFAOYSA-O
MW546.22 g/mol
LogP7.86
Rot. Bonds22

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

2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide (PubChem CID 19015086) has the molecular formula C32H50ClN2O3+ and a molecular weight of 546.22 g/mol. Its IUPAC name is 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
PubChem CID19015086
Molecular FormulaC32H50ClN2O3+
Molecular Weight546.22 g/mol
Exact Mass545.35
IUPAC Name2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cccc(OCC(=O)NCCc2cc[n+](CCC)cc2)c1Cl
InChIInChI=1S/C32H49ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-26-37-29-17-16-18-30(32(29)33)38-27-31(36)34-22-19-28-20-24-35(23-4-2)25-21-28/h16-18,20-21,24-25H,3-15,19,22-23,26-27H2,1-2H3/p+1
InChIKeyXEWOGXDMRLISHZ-UHFFFAOYSA-O
XLogP7.86
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19016132
2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19016104
2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015323
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19014836
2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
CID 19014579
2-chloro-N-[(1-propylpyridin-1-ium-3-yl)methyl]-3-tetradecoxybenzamide iodide
CID 19015408
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
CID 19016348
2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19015364
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-N-propylacetamide
CID 9286556

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide?
The IUPAC name of 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide (CID 19015086) is 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide is CCCCCCCCCCCCCCOc1cccc(OCC(=O)NCCc2cc[n+](CCC)cc2)c1Cl.
What is the InChIKey of 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide?
The InChIKey is XEWOGXDMRLISHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H49ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-26-37-29-17-16-18-30(32(29)33)38-27-31(36)34-22-19-28-20-24-35(23-4-2)25-21-28/h16-18,20-21,24-25H,3-15,19,22-23,26-27H2,1-2H3/p+1.
What are the key properties of 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide?
2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide has a molecular weight of 546.22 g/mol, XLogP of 7.86, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide is sourced from PubChem (CID 19015086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).