1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide

C17H21N2O+ — CID 788076

IUPAC1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc[n+](Cc2ccccc2)c1
InChIInChI=1S/C17H21N2O/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3/q+1
InChIKeyLPXWVNSVSXHULO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.50
Rot. Bonds5

About 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide

1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide (PubChem CID 788076) has the molecular formula C17H21N2O+ and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
PubChem CID788076
Molecular FormulaC17H21N2O+
Molecular Weight269.37 g/mol
Exact Mass269.16
IUPAC Name1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc[n+](Cc2ccccc2)c1
InChIInChI=1S/C17H21N2O/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3/q+1
InChIKeyLPXWVNSVSXHULO-UHFFFAOYSA-N
XLogP2.50
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide (CID 788076) is 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide is CCN(CC)C(=O)c1ccc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide?
The InChIKey is LPXWVNSVSXHULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3/q+1.
What are the key properties of 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide?
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 788076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).