trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium

C14H30N2O4+2 — CID 20975838

IUPACtrimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium
SMILESCC(OC(=O)CCC(=O)OC(C)[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C14H30N2O4/c1-11(15(3,4)5)19-13(17)9-10-14(18)20-12(2)16(6,7)8/h11-12H,9-10H2,1-8H3/q+2
InChIKeyWYFIBENUTHVDFJ-UHFFFAOYSA-N
MW290.40 g/mol
LogP0.96
Rot. Bonds7

About trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium

trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium (PubChem CID 20975838) has the molecular formula C14H30N2O4+2 and a molecular weight of 290.40 g/mol. Its IUPAC name is trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium
PubChem CID20975838
Molecular FormulaC14H30N2O4+2
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Nametrimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium
SMILESCC(OC(=O)CCC(=O)OC(C)[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C14H30N2O4/c1-11(15(3,4)5)19-13(17)9-10-14(18)20-12(2)16(6,7)8/h11-12H,9-10H2,1-8H3/q+2
InChIKeyWYFIBENUTHVDFJ-UHFFFAOYSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(1-tetradecanoyloxyethyl)azanium iodide
CID 88793400
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
bis(1-ethenoxyethyl) butanedioate
CID 87645266
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
bis(1-aminoethyl) pentanedioate
CID 155104048
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium (CID 20975838) is trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium is CC(OC(=O)CCC(=O)OC(C)[N+](C)(C)C)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium?
The InChIKey is WYFIBENUTHVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O4/c1-11(15(3,4)5)19-13(17)9-10-14(18)20-12(2)16(6,7)8/h11-12H,9-10H2,1-8H3/q+2.
What are the key properties of trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium?
trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium has a molecular weight of 290.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium is sourced from PubChem (CID 20975838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).