trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium

C14H20NO2+ — CID 21363188

IUPACtrimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+
InChIKeyJSIOTGHMQGLKET-MDZDMXLPSA-N
MW234.32 g/mol
LogP1.95
Rot. Bonds5

About trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium

trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium (PubChem CID 21363188) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium
PubChem CID21363188
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Nametrimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+
InChIKeyJSIOTGHMQGLKET-MDZDMXLPSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium (CID 21363188) is trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium is C[N+](C)(C)CCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium?
The InChIKey is JSIOTGHMQGLKET-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H20NO2/c1-15(2,3)11-12-17-14(16)10-9-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3/q+1/b10-9+.
What are the key properties of trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium?
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium has a molecular weight of 234.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium is sourced from PubChem (CID 21363188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).