2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium

C14H24NO+ — CID 155471992

IUPAC2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium
SMILESC=C/C=C\C(=C/C)C(=C)OCC[N+](C)(C)C
InChIInChI=1S/C14H24NO/c1-7-9-10-14(8-2)13(3)16-12-11-15(4,5)6/h7-10H,1,3,11-12H2,2,4-6H3/q+1/b10-9-,14-8+
InChIKeyCJECWCCWMQKRKC-SIWKXLNPSA-N
MW222.35 g/mol
LogP2.91
Rot. Bonds7

About 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium

2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium (PubChem CID 155471992) has the molecular formula C14H24NO+ and a molecular weight of 222.35 g/mol. Its IUPAC name is 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium
PubChem CID155471992
Molecular FormulaC14H24NO+
Molecular Weight222.35 g/mol
Exact Mass222.19
IUPAC Name2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium
SMILESC=C/C=C\C(=C/C)C(=C)OCC[N+](C)(C)C
InChIInChI=1S/C14H24NO/c1-7-9-10-14(8-2)13(3)16-12-11-15(4,5)6/h7-10H,1,3,11-12H2,2,4-6H3/q+1/b10-9-,14-8+
InChIKeyCJECWCCWMQKRKC-SIWKXLNPSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium (CID 155471992) is 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium is C=C/C=C\C(=C/C)C(=C)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium?
The InChIKey is CJECWCCWMQKRKC-SIWKXLNPSA-N. The full InChI is InChI=1S/C14H24NO/c1-7-9-10-14(8-2)13(3)16-12-11-15(4,5)6/h7-10H,1,3,11-12H2,2,4-6H3/q+1/b10-9-,14-8+.
What are the key properties of 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium?
2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium has a molecular weight of 222.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,4Z)-3-ethylidenehepta-1,4,6-trien-2-yl]oxyethyl-trimethylazanium is sourced from PubChem (CID 155471992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).