2-acetyloxyethyl-diethyl-methylazanium iodide

C9H20INO2 — CID 3041171

IUPAC2-acetyloxyethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCOC(C)=O.[I-]
InChIInChI=1S/C9H20NO2.HI/c1-5-10(4,6-2)7-8-12-9(3)11;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyDMYPVBJFABVURF-UHFFFAOYSA-M
MW301.17 g/mol
LogP-1.96
Rot. Bonds5

About 2-acetyloxyethyl-diethyl-methylazanium iodide

2-acetyloxyethyl-diethyl-methylazanium iodide (PubChem CID 3041171) has the molecular formula C9H20INO2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 2-acetyloxyethyl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name2-acetyloxyethyl-diethyl-methylazanium iodide
PubChem CID3041171
Molecular FormulaC9H20INO2
Molecular Weight301.17 g/mol
Exact Mass301.05
IUPAC Name2-acetyloxyethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCOC(C)=O.[I-]
InChIInChI=1S/C9H20NO2.HI/c1-5-10(4,6-2)7-8-12-9(3)11;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyDMYPVBJFABVURF-UHFFFAOYSA-M
XLogP-1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 5-1.96
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 2-acetyloxyethyl-diethyl-methylazanium iodide?
The IUPAC name of 2-acetyloxyethyl-diethyl-methylazanium iodide (CID 3041171) is 2-acetyloxyethyl-diethyl-methylazanium iodide.
What is the SMILES notation for 2-acetyloxyethyl-diethyl-methylazanium iodide?
The canonical SMILES for 2-acetyloxyethyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCOC(C)=O.[I-].
What is the InChIKey of 2-acetyloxyethyl-diethyl-methylazanium iodide?
The InChIKey is DMYPVBJFABVURF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2.HI/c1-5-10(4,6-2)7-8-12-9(3)11;/h5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl-diethyl-methylazanium iodide?
2-acetyloxyethyl-diethyl-methylazanium iodide has a molecular weight of 301.17 g/mol, XLogP of -1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-diethyl-methylazanium iodide is sourced from PubChem (CID 3041171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).