trimethyl-[(Z)-octadec-9-enyl]azanium chloride

C21H44ClN — CID 6436370

IUPACtrimethyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44N.ClH/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;1H/q+1;/p-1/b13-12-;
InChIKeyHVLUSYMLLVVXGI-USGGBSEESA-M
MW346.04 g/mol
LogP3.73
Rot. Bonds16

About trimethyl-[(Z)-octadec-9-enyl]azanium chloride

trimethyl-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 6436370) has the molecular formula C21H44ClN and a molecular weight of 346.04 g/mol. Its IUPAC name is trimethyl-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID6436370
Molecular FormulaC21H44ClN
Molecular Weight346.04 g/mol
Exact Mass345.32
IUPAC Nametrimethyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44N.ClH/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;1H/q+1;/p-1/b13-12-;
InChIKeyHVLUSYMLLVVXGI-USGGBSEESA-M
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.04
LogP ≤ 53.73
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-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of trimethyl-[(Z)-octadec-9-enyl]azanium chloride (CID 6436370) is trimethyl-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for trimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for trimethyl-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is HVLUSYMLLVVXGI-USGGBSEESA-M. The full InChI is InChI=1S/C21H44N.ClH/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;1H/q+1;/p-1/b13-12-;.
What are the key properties of trimethyl-[(Z)-octadec-9-enyl]azanium chloride?
trimethyl-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 346.04 g/mol, XLogP of 3.73, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 6436370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).