(docosanoylamino)-triethylazanium

C28H59N2O+ — CID 54131212

IUPAC(docosanoylamino)-triethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[N+](CC)(CC)CC
InChIInChI=1S/C28H58N2O/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(31)29-30(6-2,7-3)8-4/h5-27H2,1-4H3/p+1
InChIKeyJGWFGKLMVQVCOF-UHFFFAOYSA-O
MW439.79 g/mol
LogP8.72
Rot. Bonds24

About (docosanoylamino)-triethylazanium

(docosanoylamino)-triethylazanium (PubChem CID 54131212) has the molecular formula C28H59N2O+ and a molecular weight of 439.79 g/mol. Its IUPAC name is (docosanoylamino)-triethylazanium.

Molecular Properties

Compound Name(docosanoylamino)-triethylazanium
PubChem CID54131212
Molecular FormulaC28H59N2O+
Molecular Weight439.79 g/mol
Exact Mass439.46
IUPAC Name(docosanoylamino)-triethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[N+](CC)(CC)CC
InChIInChI=1S/C28H58N2O/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(31)29-30(6-2,7-3)8-4/h5-27H2,1-4H3/p+1
InChIKeyJGWFGKLMVQVCOF-UHFFFAOYSA-O
XLogP8.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.79
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (docosanoylamino)-triethylazanium?
The IUPAC name of (docosanoylamino)-triethylazanium (CID 54131212) is (docosanoylamino)-triethylazanium.
What is the SMILES notation for (docosanoylamino)-triethylazanium?
The canonical SMILES for (docosanoylamino)-triethylazanium is CCCCCCCCCCCCCCCCCCCCCC(=O)N[N+](CC)(CC)CC.
What is the InChIKey of (docosanoylamino)-triethylazanium?
The InChIKey is JGWFGKLMVQVCOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H58N2O/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(31)29-30(6-2,7-3)8-4/h5-27H2,1-4H3/p+1.
What are the key properties of (docosanoylamino)-triethylazanium?
(docosanoylamino)-triethylazanium has a molecular weight of 439.79 g/mol, XLogP of 8.72, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (docosanoylamino)-triethylazanium is sourced from PubChem (CID 54131212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).