1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide

C11H19N2O+ — CID 87719367

IUPAC1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide
SMILESCC[N+]1(CC)C=CC=C(C(=O)NC)C1
InChIInChI=1S/C11H18N2O/c1-4-13(5-2)8-6-7-10(9-13)11(14)12-3/h6-8H,4-5,9H2,1-3H3/p+1
InChIKeyVBNCSQHCFKUSNV-UHFFFAOYSA-O
MW195.29 g/mol
LogP1.04
Rot. Bonds3

About 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide

1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide (PubChem CID 87719367) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide
PubChem CID87719367
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide
SMILESCC[N+]1(CC)C=CC=C(C(=O)NC)C1
InChIInChI=1S/C11H18N2O/c1-4-13(5-2)8-6-7-10(9-13)11(14)12-3/h6-8H,4-5,9H2,1-3H3/p+1
InChIKeyVBNCSQHCFKUSNV-UHFFFAOYSA-O
XLogP1.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide?
The IUPAC name of 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide (CID 87719367) is 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide is CC[N+]1(CC)C=CC=C(C(=O)NC)C1.
What is the InChIKey of 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide?
The InChIKey is VBNCSQHCFKUSNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2O/c1-4-13(5-2)8-6-7-10(9-13)11(14)12-3/h6-8H,4-5,9H2,1-3H3/p+1.
What are the key properties of 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide?
1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide has a molecular weight of 195.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-N-methyl-2H-pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 87719367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).