2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide

C7H15I2NO2 — CID 14859585

IUPAC2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide
SMILESCC(=O)OCC[N+](C)(C)CI.[I-]
InChIInChI=1S/C7H15INO2.HI/c1-7(10)11-5-4-9(2,3)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyPDPSDDISDOQXMK-UHFFFAOYSA-M
MW399.01 g/mol
LogP-1.98
Rot. Bonds4

About 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide

2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide (PubChem CID 14859585) has the molecular formula C7H15I2NO2 and a molecular weight of 399.01 g/mol. Its IUPAC name is 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide.

Molecular Properties

Compound Name2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide
PubChem CID14859585
Molecular FormulaC7H15I2NO2
Molecular Weight399.01 g/mol
Exact Mass398.92
IUPAC Name2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide
SMILESCC(=O)OCC[N+](C)(C)CI.[I-]
InChIInChI=1S/C7H15INO2.HI/c1-7(10)11-5-4-9(2,3)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyPDPSDDISDOQXMK-UHFFFAOYSA-M
XLogP-1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.01
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(iodomethyl)-dimethylazanium iodide?
The IUPAC name of 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide (CID 14859585) is 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide.
What is the SMILES notation for 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide?
The canonical SMILES for 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide is CC(=O)OCC[N+](C)(C)CI.[I-].
What is the InChIKey of 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide?
The InChIKey is PDPSDDISDOQXMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15INO2.HI/c1-7(10)11-5-4-9(2,3)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide?
2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide has a molecular weight of 399.01 g/mol, XLogP of -1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-(iodomethyl)-dimethylazanium iodide is sourced from PubChem (CID 14859585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).