trimethyl(octadeca-9,12-dienyl)azanium

C21H42N+ — CID 54186861

IUPACtrimethyl(octadeca-9,12-dienyl)azanium
SMILESCCCCCC=CCC=CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C21H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h9-10,12-13H,5-8,11,14-21H2,1-4H3/q+1
InChIKeyPFRUJMXPDAEGGM-UHFFFAOYSA-N
MW308.57 g/mol
LogP6.51
Rot. Bonds15

About trimethyl(octadeca-9,12-dienyl)azanium

trimethyl(octadeca-9,12-dienyl)azanium (PubChem CID 54186861) has the molecular formula C21H42N+ and a molecular weight of 308.57 g/mol. Its IUPAC name is trimethyl(octadeca-9,12-dienyl)azanium.

Molecular Properties

Compound Nametrimethyl(octadeca-9,12-dienyl)azanium
PubChem CID54186861
Molecular FormulaC21H42N+
Molecular Weight308.57 g/mol
Exact Mass308.33
IUPAC Nametrimethyl(octadeca-9,12-dienyl)azanium
SMILESCCCCCC=CCC=CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C21H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h9-10,12-13H,5-8,11,14-21H2,1-4H3/q+1
InChIKeyPFRUJMXPDAEGGM-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze trimethyl(octadeca-9,12-dienyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl(octadeca-9,12-dienyl)azanium?
The IUPAC name of trimethyl(octadeca-9,12-dienyl)azanium (CID 54186861) is trimethyl(octadeca-9,12-dienyl)azanium.
What is the SMILES notation for trimethyl(octadeca-9,12-dienyl)azanium?
The canonical SMILES for trimethyl(octadeca-9,12-dienyl)azanium is CCCCCC=CCC=CCCCCCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl(octadeca-9,12-dienyl)azanium?
The InChIKey is PFRUJMXPDAEGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h9-10,12-13H,5-8,11,14-21H2,1-4H3/q+1.
What are the key properties of trimethyl(octadeca-9,12-dienyl)azanium?
trimethyl(octadeca-9,12-dienyl)azanium has a molecular weight of 308.57 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(octadeca-9,12-dienyl)azanium is sourced from PubChem (CID 54186861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).