trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride

C23H46ClNO2 — CID 87701851

IUPACtrimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C23H46NO2.ClH/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;/h12-13H,5-11,14-22H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyHRNZFSNTEYYORW-USGGBSEESA-M
MW404.08 g/mol
LogP3.28
Rot. Bonds18

About trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride

trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride (PubChem CID 87701851) has the molecular formula C23H46ClNO2 and a molecular weight of 404.08 g/mol. Its IUPAC name is trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride
PubChem CID87701851
Molecular FormulaC23H46ClNO2
Molecular Weight404.08 g/mol
Exact Mass403.32
IUPAC Nametrimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C23H46NO2.ClH/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;/h12-13H,5-11,14-22H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyHRNZFSNTEYYORW-USGGBSEESA-M
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.08
LogP ≤ 53.28
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-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride?
The IUPAC name of trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride (CID 87701851) is trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride?
The InChIKey is HRNZFSNTEYYORW-USGGBSEESA-M. The full InChI is InChI=1S/C23H46NO2.ClH/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;/h12-13H,5-11,14-22H2,1-4H3;1H/q+1;/p-1/b13-12-;.
What are the key properties of trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride?
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride has a molecular weight of 404.08 g/mol, XLogP of 3.28, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium chloride is sourced from PubChem (CID 87701851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).