trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide

C13H28I2N2O2 — CID 3031623

IUPACtrimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide
SMILESC[N+](C)(C)CCC(=O)OCC[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/C13H28N2O2.2HI/c1-14(2,3)10-7-13(16)17-12-11-15(4)8-5-6-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyLTYNAGYNYYGDHZ-UHFFFAOYSA-L
MW498.19 g/mol
LogP-5.13
Rot. Bonds6

About trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide

trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide (PubChem CID 3031623) has the molecular formula C13H28I2N2O2 and a molecular weight of 498.19 g/mol. Its IUPAC name is trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide
PubChem CID3031623
Molecular FormulaC13H28I2N2O2
Molecular Weight498.19 g/mol
Exact Mass498.02
IUPAC Nametrimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide
SMILESC[N+](C)(C)CCC(=O)OCC[N+]1(C)CCCC1.[I-].[I-]
InChIInChI=1S/C13H28N2O2.2HI/c1-14(2,3)10-7-13(16)17-12-11-15(4)8-5-6-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyLTYNAGYNYYGDHZ-UHFFFAOYSA-L
XLogP-5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.19
LogP ≤ 5-5.13
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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide (CID 3031623) is trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide is C[N+](C)(C)CCC(=O)OCC[N+]1(C)CCCC1.[I-].[I-].
What is the InChIKey of trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide?
The InChIKey is LTYNAGYNYYGDHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H28N2O2.2HI/c1-14(2,3)10-7-13(16)17-12-11-15(4)8-5-6-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide?
trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide has a molecular weight of 498.19 g/mol, XLogP of -5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl]azanium diiodide is sourced from PubChem (CID 3031623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).