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

C10H17N2O+ — CID 87720066

IUPAC1,1-diethyl-2H-pyridin-1-ium-3-carboxamide
SMILESCC[N+]1(CC)C=CC=C(C(N)=O)C1
InChIInChI=1S/C10H16N2O/c1-3-12(4-2)7-5-6-9(8-12)10(11)13/h5-7H,3-4,8H2,1-2H3,(H-,11,13)/p+1
InChIKeyYYUNETATKMSKBZ-UHFFFAOYSA-O
MW181.26 g/mol
LogP0.78
Rot. Bonds3

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

1,1-diethyl-2H-pyridin-1-ium-3-carboxamide (PubChem CID 87720066) has the molecular formula C10H17N2O+ and a molecular weight of 181.26 g/mol. Its IUPAC name is 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1,1-diethyl-2H-pyridin-1-ium-3-carboxamide
PubChem CID87720066
Molecular FormulaC10H17N2O+
Molecular Weight181.26 g/mol
Exact Mass181.13
IUPAC Name1,1-diethyl-2H-pyridin-1-ium-3-carboxamide
SMILESCC[N+]1(CC)C=CC=C(C(N)=O)C1
InChIInChI=1S/C10H16N2O/c1-3-12(4-2)7-5-6-9(8-12)10(11)13/h5-7H,3-4,8H2,1-2H3,(H-,11,13)/p+1
InChIKeyYYUNETATKMSKBZ-UHFFFAOYSA-O
XLogP0.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.78
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-2H-pyridin-1-ium-3-carboxamide?
The IUPAC name of 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide (CID 87720066) is 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide is CC[N+]1(CC)C=CC=C(C(N)=O)C1.
What is the InChIKey of 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide?
The InChIKey is YYUNETATKMSKBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2O/c1-3-12(4-2)7-5-6-9(8-12)10(11)13/h5-7H,3-4,8H2,1-2H3,(H-,11,13)/p+1.
What are the key properties of 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide?
1,1-diethyl-2H-pyridin-1-ium-3-carboxamide has a molecular weight of 181.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2H-pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 87720066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).