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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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).