triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide

C16H28BrNO — CID 3026634

IUPACtriethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide
SMILESCCc1ccc(OCC[N+](CC)(CC)CC)cc1.[Br-]
InChIInChI=1S/C16H28NO.BrH/c1-5-15-9-11-16(12-10-15)18-14-13-17(6-2,7-3)8-4;/h9-12H,5-8,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyIHMVHDLUCCQQCN-UHFFFAOYSA-M
MW330.31 g/mol
LogP0.51
Rot. Bonds8

About triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide

triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide (PubChem CID 3026634) has the molecular formula C16H28BrNO and a molecular weight of 330.31 g/mol. Its IUPAC name is triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide
PubChem CID3026634
Molecular FormulaC16H28BrNO
Molecular Weight330.31 g/mol
Exact Mass329.14
IUPAC Nametriethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide
SMILESCCc1ccc(OCC[N+](CC)(CC)CC)cc1.[Br-]
InChIInChI=1S/C16H28NO.BrH/c1-5-15-9-11-16(12-10-15)18-14-13-17(6-2,7-3)8-4;/h9-12H,5-8,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyIHMVHDLUCCQQCN-UHFFFAOYSA-M
XLogP0.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 50.51
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

2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407
triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
CID 44611206
triethyl(2-naphthalen-2-yloxyethyl)azanium bromide
CID 12889861
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
triethyl-[2-[4-[2-(4-hydroxyphenyl)ethenyl]phenoxy]ethyl]azanium
CID 176732616
1-ethyl-4-(4-methylsulfanylbutoxy)benzene
CID 23568587
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749
1-ethyl-4-(2-propan-2-yloxyethoxy)benzene
CID 60643723
(4-ethylphenyl)-(4-propoxyphenyl)methanol
CID 62796114
triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium
CID 141271617
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide?
The IUPAC name of triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide (CID 3026634) is triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide.
What is the SMILES notation for triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide?
The canonical SMILES for triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide is CCc1ccc(OCC[N+](CC)(CC)CC)cc1.[Br-].
What is the InChIKey of triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide?
The InChIKey is IHMVHDLUCCQQCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO.BrH/c1-5-15-9-11-16(12-10-15)18-14-13-17(6-2,7-3)8-4;/h9-12H,5-8,13-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide?
triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide has a molecular weight of 330.31 g/mol, XLogP of 0.51, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide is sourced from PubChem (CID 3026634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).