2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide

C22H33N4O2+ — CID 154347563

IUPAC2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[N+]1(CC(=O)N(CC)CC)C=CC(c2ccncc2)=CC1
InChIInChI=1S/C22H33N4O2/c1-5-24(6-2)21(27)17-26(18-22(28)25(7-3)8-4)15-11-20(12-16-26)19-9-13-23-14-10-19/h9-15H,5-8,16-18H2,1-4H3/q+1
InChIKeyNZAKKTSVTKGXSY-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.55
Rot. Bonds9

About 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide

2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide (PubChem CID 154347563) has the molecular formula C22H33N4O2+ and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide
PubChem CID154347563
Molecular FormulaC22H33N4O2+
Molecular Weight385.53 g/mol
Exact Mass385.26
IUPAC Name2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[N+]1(CC(=O)N(CC)CC)C=CC(c2ccncc2)=CC1
InChIInChI=1S/C22H33N4O2/c1-5-24(6-2)21(27)17-26(18-22(28)25(7-3)8-4)15-11-20(12-16-26)19-9-13-23-14-10-19/h9-15H,5-8,16-18H2,1-4H3/q+1
InChIKeyNZAKKTSVTKGXSY-UHFFFAOYSA-N
XLogP2.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide (CID 154347563) is 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[N+]1(CC(=O)N(CC)CC)C=CC(c2ccncc2)=CC1.
What is the InChIKey of 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide?
The InChIKey is NZAKKTSVTKGXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N4O2/c1-5-24(6-2)21(27)17-26(18-22(28)25(7-3)8-4)15-11-20(12-16-26)19-9-13-23-14-10-19/h9-15H,5-8,16-18H2,1-4H3/q+1.
What are the key properties of 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide?
2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide has a molecular weight of 385.53 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(diethylamino)-2-oxoethyl]-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 154347563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).