trimethyl(2-octoxyethyl)azanium bromide

C13H30BrNO — CID 158985306

IUPACtrimethyl(2-octoxyethyl)azanium bromide
SMILESCCCCCCCCOCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C13H30NO.BrH/c1-5-6-7-8-9-10-12-15-13-11-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyJPMRFIRSWRQHTM-UHFFFAOYSA-M
MW296.29 g/mol
LogP0.07
Rot. Bonds10

About trimethyl(2-octoxyethyl)azanium bromide

trimethyl(2-octoxyethyl)azanium bromide (PubChem CID 158985306) has the molecular formula C13H30BrNO and a molecular weight of 296.29 g/mol. Its IUPAC name is trimethyl(2-octoxyethyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(2-octoxyethyl)azanium bromide
PubChem CID158985306
Molecular FormulaC13H30BrNO
Molecular Weight296.29 g/mol
Exact Mass295.15
IUPAC Nametrimethyl(2-octoxyethyl)azanium bromide
SMILESCCCCCCCCOCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C13H30NO.BrH/c1-5-6-7-8-9-10-12-15-13-11-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyJPMRFIRSWRQHTM-UHFFFAOYSA-M
XLogP0.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
prop-1-ene;trimethyl(2-pentoxyethyl)azanium;chloride
CID 174834513
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
didecyl-(2-hexoxyethyl)-methylazanium fluoride
CID 19839298
2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
CID 88645401

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-octoxyethyl)azanium bromide?
The IUPAC name of trimethyl(2-octoxyethyl)azanium bromide (CID 158985306) is trimethyl(2-octoxyethyl)azanium bromide.
What is the SMILES notation for trimethyl(2-octoxyethyl)azanium bromide?
The canonical SMILES for trimethyl(2-octoxyethyl)azanium bromide is CCCCCCCCOCC[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl(2-octoxyethyl)azanium bromide?
The InChIKey is JPMRFIRSWRQHTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30NO.BrH/c1-5-6-7-8-9-10-12-15-13-11-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-octoxyethyl)azanium bromide?
trimethyl(2-octoxyethyl)azanium bromide has a molecular weight of 296.29 g/mol, XLogP of 0.07, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-octoxyethyl)azanium bromide is sourced from PubChem (CID 158985306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).