2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide

C13H22BrNO — CID 12633

IUPAC2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide
SMILESCc1cccc(C)c1OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C13H22NO.BrH/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5;/h6-8H,9-10H2,1-5H3;1H/q+1;/p-1
InChIKeyZFHWDLYDBITDJK-UHFFFAOYSA-M
MW288.23 g/mol
LogP-0.61
Rot. Bonds4

About 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide

2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide (PubChem CID 12633) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide
PubChem CID12633
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide
SMILESCc1cccc(C)c1OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C13H22NO.BrH/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5;/h6-8H,9-10H2,1-5H3;1H/q+1;/p-1
InChIKeyZFHWDLYDBITDJK-UHFFFAOYSA-M
XLogP-0.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-propoxybenzene
CID 579040
1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435
1-[2-(2,6-dimethylphenoxy)ethyl]pyrrole
CID 82078644
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
2-decoxy-1,3-dimethylbenzene
CID 83057478
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
dichloro-[2-(2,6-dimethylphenoxy)ethyl]alumane
CID 163214352
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558
2-(2,6-dimethylphenoxy)ethylhydrazine
CID 82125287
ethane;2-ethoxy-1,3-dimethylbenzene
CID 91163284
3-[2-(2,6-dimethylphenoxy)ethoxy]phenol
CID 39359626
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide (CID 12633) is 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide is Cc1cccc(C)c1OCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide?
The InChIKey is ZFHWDLYDBITDJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22NO.BrH/c1-11-7-6-8-12(2)13(11)15-10-9-14(3,4)5;/h6-8H,9-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide?
2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide has a molecular weight of 288.23 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl-trimethylazanium bromide is sourced from PubChem (CID 12633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).