propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate

C11H20NO2+ — CID 24844776

IUPACpropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate
SMILESCCCOC(=O)C1C=CC[N+](C)(C)C1
InChIInChI=1S/C11H20NO2/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10/h5-6,10H,4,7-9H2,1-3H3/q+1
InChIKeyCSYYTDGSEUOFLH-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.20
Rot. Bonds3

About propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate

propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate (PubChem CID 24844776) has the molecular formula C11H20NO2+ and a molecular weight of 198.29 g/mol. Its IUPAC name is propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namepropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate
PubChem CID24844776
Molecular FormulaC11H20NO2+
Molecular Weight198.29 g/mol
Exact Mass198.15
IUPAC Namepropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate
SMILESCCCOC(=O)C1C=CC[N+](C)(C)C1
InChIInChI=1S/C11H20NO2/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10/h5-6,10H,4,7-9H2,1-3H3/q+1
InChIKeyCSYYTDGSEUOFLH-UHFFFAOYSA-N
XLogP1.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate?
The IUPAC name of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate (CID 24844776) is propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate.
What is the SMILES notation for propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate?
The canonical SMILES for propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate is CCCOC(=O)C1C=CC[N+](C)(C)C1.
What is the InChIKey of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate?
The InChIKey is CSYYTDGSEUOFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO2/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10/h5-6,10H,4,7-9H2,1-3H3/q+1.
What are the key properties of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate?
propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 24844776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).