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

C11H20INO2 — CID 24844775

IUPACpropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide
SMILESCCCOC(=O)C1C=CC[N+](C)(C)C1.[I-]
InChIInChI=1S/C11H20NO2.HI/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10;/h5-6,10H,4,7-9H2,1-3H3;1H/q+1;/p-1
InChIKeyUMXFQRUTOKTSIZ-UHFFFAOYSA-M
MW325.19 g/mol
LogP-1.79
Rot. Bonds3

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

propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide (PubChem CID 24844775) has the molecular formula C11H20INO2 and a molecular weight of 325.19 g/mol. Its IUPAC name is propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Namepropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide
PubChem CID24844775
Molecular FormulaC11H20INO2
Molecular Weight325.19 g/mol
Exact Mass325.05
IUPAC Namepropyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide
SMILESCCCOC(=O)C1C=CC[N+](C)(C)C1.[I-]
InChIInChI=1S/C11H20NO2.HI/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10;/h5-6,10H,4,7-9H2,1-3H3;1H/q+1;/p-1
InChIKeyUMXFQRUTOKTSIZ-UHFFFAOYSA-M
XLogP-1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
The IUPAC name of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide (CID 24844775) is propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide is CCCOC(=O)C1C=CC[N+](C)(C)C1.[I-].
What is the InChIKey of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide?
The InChIKey is UMXFQRUTOKTSIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20NO2.HI/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10;/h5-6,10H,4,7-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide?
propyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-3-carboxylate iodide has a molecular weight of 325.19 g/mol, XLogP of -1.79, 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 iodide is sourced from PubChem (CID 24844775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).