2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate

C20H31N2O6+ — CID 15724562

IUPAC2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
SMILESCC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)C(C)(C)C
InChIInChI=1S/C20H31N2O6/c1-6-21-10-8-7-9-17(21)15-22(16(2)23)19(25)28-14-12-26-11-13-27-18(24)20(3,4)5/h7-10H,6,11-15H2,1-5H3/q+1
InChIKeyGNRJWIVTHUQWKU-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.09
Rot. Bonds9

About 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate

2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate (PubChem CID 15724562) has the molecular formula C20H31N2O6+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
PubChem CID15724562
Molecular FormulaC20H31N2O6+
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Name2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
SMILESCC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)C(C)(C)C
InChIInChI=1S/C20H31N2O6/c1-6-21-10-8-7-9-17(21)15-22(16(2)23)19(25)28-14-12-26-11-13-27-18(24)20(3,4)5/h7-10H,6,11-15H2,1-5H3/q+1
InChIKeyGNRJWIVTHUQWKU-UHFFFAOYSA-N
XLogP2.09
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724579
2-[2-[acetyl(pyridin-2-ylmethyl)carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
CID 19886461
6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 70369778
(5-pentadecyloxolan-2-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785946
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785976
2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 15724572
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
[5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15123181
[5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724581
N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
CID 19014954
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632

Frequently Asked Questions

What is the IUPAC name of 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate (CID 15724562) is 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate is CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is GNRJWIVTHUQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O6/c1-6-21-10-8-7-9-17(21)15-22(16(2)23)19(25)28-14-12-26-11-13-27-18(24)20(3,4)5/h7-10H,6,11-15H2,1-5H3/q+1.
What are the key properties of 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate?
2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate has a molecular weight of 395.48 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15724562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).