2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium

C25H46NO2+ — CID 156960908

IUPAC2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C25H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16H,5-8,11,14,17-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-
InChIKeyCPIZQONKXRTJBX-YOILPLPUSA-N
MW392.65 g/mol
LogP6.61
Rot. Bonds18

About 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium

2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium (PubChem CID 156960908) has the molecular formula C25H46NO2+ and a molecular weight of 392.65 g/mol. Its IUPAC name is 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium
PubChem CID156960908
Molecular FormulaC25H46NO2+
Molecular Weight392.65 g/mol
Exact Mass392.35
IUPAC Name2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C25H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16H,5-8,11,14,17-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-
InChIKeyCPIZQONKXRTJBX-YOILPLPUSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium (CID 156960908) is 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium?
The InChIKey is CPIZQONKXRTJBX-YOILPLPUSA-N. The full InChI is InChI=1S/C25H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16H,5-8,11,14,17-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-.
What are the key properties of 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium?
2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium has a molecular weight of 392.65 g/mol, XLogP of 6.61, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156960908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).