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

C30H46ClN2O3+ — CID 19016348

IUPAC2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CCC)c(Cl)c1
InChIInChI=1S/C30H45ClN2O3/c1-3-5-6-7-8-9-10-11-12-15-23-35-27-17-18-29(28(31)24-27)36-25-30(34)32-20-19-26-16-13-14-22-33(26)21-4-2/h13-14,16-18,22,24H,3-12,15,19-21,23,25H2,1-2H3/p+1
InChIKeyOUBSWZVXBQDONC-UHFFFAOYSA-O
MW518.16 g/mol
LogP7.07
Rot. Bonds20

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

2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide (PubChem CID 19016348) has the molecular formula C30H46ClN2O3+ and a molecular weight of 518.16 g/mol. Its IUPAC name is 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
PubChem CID19016348
Molecular FormulaC30H46ClN2O3+
Molecular Weight518.16 g/mol
Exact Mass517.32
IUPAC Name2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CCC)c(Cl)c1
InChIInChI=1S/C30H45ClN2O3/c1-3-5-6-7-8-9-10-11-12-15-23-35-27-17-18-29(28(31)24-27)36-25-30(34)32-20-19-26-16-13-14-22-33(26)21-4-2/h13-14,16-18,22,24H,3-12,15,19-21,23,25H2,1-2H3/p+1
InChIKeyOUBSWZVXBQDONC-UHFFFAOYSA-O
XLogP7.07
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.16
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-hexadecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19015041
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19016372
2-(3-methoxy-4-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide
CID 19016209
2-(3-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19016132
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19014836
2-(3-chloro-4-tetradecoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015323
4-hexadecoxy-2-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19016140
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19016104
2-(2-chloro-3-tetradecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19015086
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
2-(4-dodecoxy-2-methoxyphenoxy)-N-[2-(1-ethylpyridin-1-ium-3-yl)ethyl]acetamide iodide
CID 19015331

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide?
The IUPAC name of 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide (CID 19016348) is 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide is CCCCCCCCCCCCOc1ccc(OCC(=O)NCCc2cccc[n+]2CCC)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide?
The InChIKey is OUBSWZVXBQDONC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45ClN2O3/c1-3-5-6-7-8-9-10-11-12-15-23-35-27-17-18-29(28(31)24-27)36-25-30(34)32-20-19-26-16-13-14-22-33(26)21-4-2/h13-14,16-18,22,24H,3-12,15,19-21,23,25H2,1-2H3/p+1.
What are the key properties of 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide?
2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide has a molecular weight of 518.16 g/mol, XLogP of 7.07, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 19016348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).