2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide

C13H28I2N2O2 — CID 3065835

IUPAC2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide
SMILESC[N+](C)(C)CCOC(=O)C1CCC[N+](C)(C)C1.[I-].[I-]
InChIInChI=1S/C13H28N2O2.2HI/c1-14(2,3)9-10-17-13(16)12-7-6-8-15(4,5)11-12;;/h12H,6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeySPTSCJIEXOMGQM-UHFFFAOYSA-L
MW498.19 g/mol
LogP-5.27
Rot. Bonds4

About 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide

2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide (PubChem CID 3065835) has the molecular formula C13H28I2N2O2 and a molecular weight of 498.19 g/mol. Its IUPAC name is 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide.

Molecular Properties

Compound Name2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide
PubChem CID3065835
Molecular FormulaC13H28I2N2O2
Molecular Weight498.19 g/mol
Exact Mass498.02
IUPAC Name2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide
SMILESC[N+](C)(C)CCOC(=O)C1CCC[N+](C)(C)C1.[I-].[I-]
InChIInChI=1S/C13H28N2O2.2HI/c1-14(2,3)9-10-17-13(16)12-7-6-8-15(4,5)11-12;;/h12H,6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeySPTSCJIEXOMGQM-UHFFFAOYSA-L
XLogP-5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.19
LogP ≤ 5-5.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide?
The IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide (CID 3065835) is 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide.
What is the SMILES notation for 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide?
The canonical SMILES for 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide is C[N+](C)(C)CCOC(=O)C1CCC[N+](C)(C)C1.[I-].[I-].
What is the InChIKey of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide?
The InChIKey is SPTSCJIEXOMGQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H28N2O2.2HI/c1-14(2,3)9-10-17-13(16)12-7-6-8-15(4,5)11-12;;/h12H,6-11H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide?
2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide has a molecular weight of 498.19 g/mol, XLogP of -5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpiperidin-1-ium-3-carbonyl)oxyethyl-trimethylazanium diiodide is sourced from PubChem (CID 3065835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).