trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide

C13H28I2N2O3 — CID 3029479

IUPACtrimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)CC[N+]1(C)CCOCC1.[I-].[I-]
InChIInChI=1S/C13H28N2O3.2HI/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyAORAZMOYQSVTKN-UHFFFAOYSA-L
MW514.19 g/mol
LogP-5.89
Rot. Bonds6

About trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide

trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide (PubChem CID 3029479) has the molecular formula C13H28I2N2O3 and a molecular weight of 514.19 g/mol. Its IUPAC name is trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide
PubChem CID3029479
Molecular FormulaC13H28I2N2O3
Molecular Weight514.19 g/mol
Exact Mass514.02
IUPAC Nametrimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)CC[N+]1(C)CCOCC1.[I-].[I-]
InChIInChI=1S/C13H28N2O3.2HI/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyAORAZMOYQSVTKN-UHFFFAOYSA-L
XLogP-5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.19
LogP ≤ 5-5.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide (CID 3029479) is trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide is C[N+](C)(C)CCOC(=O)CC[N+]1(C)CCOCC1.[I-].[I-].
What is the InChIKey of trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide?
The InChIKey is AORAZMOYQSVTKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H28N2O3.2HI/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide?
trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide has a molecular weight of 514.19 g/mol, XLogP of -5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]ethyl]azanium diiodide is sourced from PubChem (CID 3029479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).