trimethyl-[(E)-octadec-9-enyl]azanium

C21H44N+ — CID 6436371

IUPACtrimethyl-[(E)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)C
InChIInChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1/b13-12+
InChIKeyQYWVQMLYIXYLRE-OUKQBFOZSA-N
MW310.59 g/mol
LogP6.73
Rot. Bonds16

About trimethyl-[(E)-octadec-9-enyl]azanium

trimethyl-[(E)-octadec-9-enyl]azanium (PubChem CID 6436371) has the molecular formula C21H44N+ and a molecular weight of 310.59 g/mol. Its IUPAC name is trimethyl-[(E)-octadec-9-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(E)-octadec-9-enyl]azanium
PubChem CID6436371
Molecular FormulaC21H44N+
Molecular Weight310.59 g/mol
Exact Mass310.35
IUPAC Nametrimethyl-[(E)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)C
InChIInChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1/b13-12+
InChIKeyQYWVQMLYIXYLRE-OUKQBFOZSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 56.73
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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(E)-octadec-9-enyl]azanium?
The IUPAC name of trimethyl-[(E)-octadec-9-enyl]azanium (CID 6436371) is trimethyl-[(E)-octadec-9-enyl]azanium.
What is the SMILES notation for trimethyl-[(E)-octadec-9-enyl]azanium?
The canonical SMILES for trimethyl-[(E)-octadec-9-enyl]azanium is CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[(E)-octadec-9-enyl]azanium?
The InChIKey is QYWVQMLYIXYLRE-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1/b13-12+.
What are the key properties of trimethyl-[(E)-octadec-9-enyl]azanium?
trimethyl-[(E)-octadec-9-enyl]azanium has a molecular weight of 310.59 g/mol, XLogP of 6.73, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-octadec-9-enyl]azanium is sourced from PubChem (CID 6436371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).