diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide

C12H28I2N2O — CID 24840346

IUPACdiethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CC[N+]1(C)CCOCC1.[I-].[I-]
InChIInChI=1S/C12H28N2O.2HI/c1-5-13(3,6-2)7-8-14(4)9-11-15-12-10-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySJFOQNAWWGJVNZ-UHFFFAOYSA-L
MW470.18 g/mol
LogP-5.04
Rot. Bonds5

About diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide

diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide (PubChem CID 24840346) has the molecular formula C12H28I2N2O and a molecular weight of 470.18 g/mol. Its IUPAC name is diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide.

Molecular Properties

Compound Namediethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide
PubChem CID24840346
Molecular FormulaC12H28I2N2O
Molecular Weight470.18 g/mol
Exact Mass470.03
IUPAC Namediethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide
SMILESCC[N+](C)(CC)CC[N+]1(C)CCOCC1.[I-].[I-]
InChIInChI=1S/C12H28N2O.2HI/c1-5-13(3,6-2)7-8-14(4)9-11-15-12-10-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeySJFOQNAWWGJVNZ-UHFFFAOYSA-L
XLogP-5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.18
LogP ≤ 5-5.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide?
The IUPAC name of diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide (CID 24840346) is diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide.
What is the SMILES notation for diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide?
The canonical SMILES for diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide is CC[N+](C)(CC)CC[N+]1(C)CCOCC1.[I-].[I-].
What is the InChIKey of diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide?
The InChIKey is SJFOQNAWWGJVNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H28N2O.2HI/c1-5-13(3,6-2)7-8-14(4)9-11-15-12-10-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide?
diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide has a molecular weight of 470.18 g/mol, XLogP of -5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]azanium diiodide is sourced from PubChem (CID 24840346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).