2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium

C14H25BrN2O+2 — CID 2221482

IUPAC2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium
SMILESCc1cc(Br)cc(C)c1OCC[NH2+]CC[NH+](C)C
InChIInChI=1S/C14H23BrN2O/c1-11-9-13(15)10-12(2)14(11)18-8-6-16-5-7-17(3)4/h9-10,16H,5-8H2,1-4H3/p+2
InChIKeyIQPSGLYVYHZGIH-UHFFFAOYSA-P
MW317.27 g/mol
LogP0.15
Rot. Bonds7

About 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium

2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium (PubChem CID 2221482) has the molecular formula C14H25BrN2O+2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium
PubChem CID2221482
Molecular FormulaC14H25BrN2O+2
Molecular Weight317.27 g/mol
Exact Mass316.11
IUPAC Name2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium
SMILESCc1cc(Br)cc(C)c1OCC[NH2+]CC[NH+](C)C
InChIInChI=1S/C14H23BrN2O/c1-11-9-13(15)10-12(2)14(11)18-8-6-16-5-7-17(3)4/h9-10,16H,5-8H2,1-4H3/p+2
InChIKeyIQPSGLYVYHZGIH-UHFFFAOYSA-P
XLogP0.15
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium?
The IUPAC name of 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium (CID 2221482) is 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium is Cc1cc(Br)cc(C)c1OCC[NH2+]CC[NH+](C)C.
What is the InChIKey of 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium?
The InChIKey is IQPSGLYVYHZGIH-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H23BrN2O/c1-11-9-13(15)10-12(2)14(11)18-8-6-16-5-7-17(3)4/h9-10,16H,5-8H2,1-4H3/p+2.
What are the key properties of 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium?
2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium has a molecular weight of 317.27 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2,6-dimethylphenoxy)ethylazaniumyl]ethyl-dimethylazanium is sourced from PubChem (CID 2221482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).