trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium

C23H44NO2+ — CID 53481656

IUPACtrimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h9-10,12-13H,5-8,11,14-22H2,1-4H3/q+1/b10-9-,13-12-
InChIKeyFDCFEKFQGUEBOI-UTJQPWESSA-N
MW366.61 g/mol
LogP6.05
Rot. Bonds17

About trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium

trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium (PubChem CID 53481656) has the molecular formula C23H44NO2+ and a molecular weight of 366.61 g/mol. Its IUPAC name is trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
PubChem CID53481656
Molecular FormulaC23H44NO2+
Molecular Weight366.61 g/mol
Exact Mass366.34
IUPAC Nametrimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h9-10,12-13H,5-8,11,14-22H2,1-4H3/q+1/b10-9-,13-12-
InChIKeyFDCFEKFQGUEBOI-UTJQPWESSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 56.05
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 trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium (CID 53481656) is trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?
The InChIKey is FDCFEKFQGUEBOI-UTJQPWESSA-N. The full InChI is InChI=1S/C23H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h9-10,12-13H,5-8,11,14-22H2,1-4H3/q+1/b10-9-,13-12-.
What are the key properties of trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?
trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium has a molecular weight of 366.61 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium is sourced from PubChem (CID 53481656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).