2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium

C11H20NO+ — CID 171492309

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium
SMILESC=C/C=C(\C=C)OCC[N+](C)(C)C
InChIInChI=1S/C11H20NO/c1-6-8-11(7-2)13-10-9-12(3,4)5/h6-8H,1-2,9-10H2,3-5H3/q+1/b11-8+
InChIKeyTWMBOKOWKFOZAD-DHZHZOJOSA-N
MW182.29 g/mol
LogP1.97
Rot. Bonds6

About 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium

2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium (PubChem CID 171492309) has the molecular formula C11H20NO+ and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium
PubChem CID171492309
Molecular FormulaC11H20NO+
Molecular Weight182.29 g/mol
Exact Mass182.15
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium
SMILESC=C/C=C(\C=C)OCC[N+](C)(C)C
InChIInChI=1S/C11H20NO/c1-6-8-11(7-2)13-10-9-12(3,4)5/h6-8H,1-2,9-10H2,3-5H3/q+1/b11-8+
InChIKeyTWMBOKOWKFOZAD-DHZHZOJOSA-N
XLogP1.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl prop-2-enoate
CID 154687080
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
2-hydroperoxyethyl(trimethyl)azanium;sulfane
CID 174916235
N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine
CID 177193641
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
trimethyl-[2-(2-prop-2-enoyloxyethoxyphosphanyloxy)ethyl]azanium
CID 16686360
[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
CID 145107636
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium (CID 171492309) is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium is C=C/C=C(\C=C)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium?
The InChIKey is TWMBOKOWKFOZAD-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H20NO/c1-6-8-11(7-2)13-10-9-12(3,4)5/h6-8H,1-2,9-10H2,3-5H3/q+1/b11-8+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium?
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium has a molecular weight of 182.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium is sourced from PubChem (CID 171492309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).