2-butoxyethyl(triethyl)azanium iodide

C12H28INO — CID 3026386

IUPAC2-butoxyethyl(triethyl)azanium iodide
SMILESCCCCOCC[N+](CC)(CC)CC.[I-]
InChIInChI=1S/C12H28NO.HI/c1-5-9-11-14-12-10-13(6-2,7-3)8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyDCXCNXUBGGUBIB-UHFFFAOYSA-M
MW329.27 g/mol
LogP-0.32
Rot. Bonds9

About 2-butoxyethyl(triethyl)azanium iodide

2-butoxyethyl(triethyl)azanium iodide (PubChem CID 3026386) has the molecular formula C12H28INO and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-butoxyethyl(triethyl)azanium iodide.

Molecular Properties

Compound Name2-butoxyethyl(triethyl)azanium iodide
PubChem CID3026386
Molecular FormulaC12H28INO
Molecular Weight329.27 g/mol
Exact Mass329.12
IUPAC Name2-butoxyethyl(triethyl)azanium iodide
SMILESCCCCOCC[N+](CC)(CC)CC.[I-]
InChIInChI=1S/C12H28NO.HI/c1-5-9-11-14-12-10-13(6-2,7-3)8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyDCXCNXUBGGUBIB-UHFFFAOYSA-M
XLogP-0.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyethyl(triethyl)azanium iodide?
The IUPAC name of 2-butoxyethyl(triethyl)azanium iodide (CID 3026386) is 2-butoxyethyl(triethyl)azanium iodide.
What is the SMILES notation for 2-butoxyethyl(triethyl)azanium iodide?
The canonical SMILES for 2-butoxyethyl(triethyl)azanium iodide is CCCCOCC[N+](CC)(CC)CC.[I-].
What is the InChIKey of 2-butoxyethyl(triethyl)azanium iodide?
The InChIKey is DCXCNXUBGGUBIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO.HI/c1-5-9-11-14-12-10-13(6-2,7-3)8-4;/h5-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-butoxyethyl(triethyl)azanium iodide?
2-butoxyethyl(triethyl)azanium iodide has a molecular weight of 329.27 g/mol, XLogP of -0.32, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl(triethyl)azanium iodide is sourced from PubChem (CID 3026386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).