methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate

C11H18NO2+ — CID 56614482

IUPACmethyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate
SMILESCC[N+]1(CC)C=CC(C(=O)OC)=CC1
InChIInChI=1S/C11H18NO2/c1-4-12(5-2)8-6-10(7-9-12)11(13)14-3/h6-8H,4-5,9H2,1-3H3/q+1
InChIKeyOKXJJEZBSSMGKI-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.47
Rot. Bonds3

About methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate

methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate (PubChem CID 56614482) has the molecular formula C11H18NO2+ and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate
PubChem CID56614482
Molecular FormulaC11H18NO2+
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Namemethyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate
SMILESCC[N+]1(CC)C=CC(C(=O)OC)=CC1
InChIInChI=1S/C11H18NO2/c1-4-12(5-2)8-6-10(7-9-12)11(13)14-3/h6-8H,4-5,9H2,1-3H3/q+1
InChIKeyOKXJJEZBSSMGKI-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate (CID 56614482) is methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate is CC[N+]1(CC)C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate?
The InChIKey is OKXJJEZBSSMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO2/c1-4-12(5-2)8-6-10(7-9-12)11(13)14-3/h6-8H,4-5,9H2,1-3H3/q+1.
What are the key properties of methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate?
methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-diethyl-2H-pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 56614482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).