2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium

C14H32NO2+ — CID 167404062

IUPAC2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium
SMILESC[C@@H](OCCCOCC[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C14H32NO2/c1-13(14(2,3)4)17-11-8-10-16-12-9-15(5,6)7/h13H,8-12H2,1-7H3/q+1/t13-/m1/s1
InChIKeyLPEMUSFFMZTMHN-CYBMUJFWSA-N
MW246.41 g/mol
LogP2.55
Rot. Bonds8

About 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium

2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium (PubChem CID 167404062) has the molecular formula C14H32NO2+ and a molecular weight of 246.41 g/mol. Its IUPAC name is 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium
PubChem CID167404062
Molecular FormulaC14H32NO2+
Molecular Weight246.41 g/mol
Exact Mass246.24
IUPAC Name2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium
SMILESC[C@@H](OCCCOCC[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C14H32NO2/c1-13(14(2,3)4)17-11-8-10-16-12-9-15(5,6)7/h13H,8-12H2,1-7H3/q+1/t13-/m1/s1
InChIKeyLPEMUSFFMZTMHN-CYBMUJFWSA-N
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethyl]azanium;hydrochloride
CID 174841287
2-[2-[3-(2-hydroxyoctadecan-3-yloxy)propoxy]ethoxy]ethyl-trimethylazanium chloride
CID 19856232
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
2-(2-amino-2-hydroxypropoxy)ethyl-trimethylazanium
CID 175060637
trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
CID 88644934
2-(3-carboxypropoxy)ethyl-trimethylazanium
CID 175598253
2-butoxyethyl-butyl-ethyl-propylazanium;2-butoxyethyl-ethyl-dipropylazanium;butyl-ethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]-propylazanium;butyl-ethyl-(2-propan-2-yloxyethyl)-propylazanium;ethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]-dipropylazanium;ethyl-(2-propan-2-yloxyethyl)-dipropylazanium;triethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium;triethyl(2-propan-2-yloxyethyl)azanium;trimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium;trimethyl(2-propan-2-yloxyethyl)azanium
CID 158647990
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
CID 88645401
2-methyl-N-[3-(3-propan-2-yloxypropoxy)propyl]propan-2-amine
CID 166769035
prop-1-ene;trimethyl(2-pentoxyethyl)azanium;chloride
CID 174834513

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium (CID 167404062) is 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium is C[C@@H](OCCCOCC[N+](C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium?
The InChIKey is LPEMUSFFMZTMHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H32NO2/c1-13(14(2,3)4)17-11-8-10-16-12-9-15(5,6)7/h13H,8-12H2,1-7H3/q+1/t13-/m1/s1.
What are the key properties of 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium?
2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium has a molecular weight of 246.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-3,3-dimethylbutan-2-yl]oxypropoxy]ethyl-trimethylazanium is sourced from PubChem (CID 167404062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).