(2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride

C21H44ClNO2 — CID 11326397

IUPAC(2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyBOJMFXHREPVXFN-UHFFFAOYSA-M
MW378.04 g/mol
LogP2.72
Rot. Bonds17

About (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride

(2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride (PubChem CID 11326397) has the molecular formula C21H44ClNO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride
PubChem CID11326397
Molecular FormulaC21H44ClNO2
Molecular Weight378.04 g/mol
Exact Mass377.31
IUPAC Name(2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyBOJMFXHREPVXFN-UHFFFAOYSA-M
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride?
The IUPAC name of (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride (CID 11326397) is (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride.
What is the SMILES notation for (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride?
The canonical SMILES for (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride is CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride?
The InChIKey is BOJMFXHREPVXFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride?
(2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride has a molecular weight of 378.04 g/mol, XLogP of 2.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecoxy-2-oxoethyl)-trimethylazanium chloride is sourced from PubChem (CID 11326397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).