(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride

C28H58ClNO3 — CID 3017943

IUPAC(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C28H58NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)32-26-27(30)25-29(2,3)4;/h27,30H,5-26H2,1-4H3;1H/q+1;/p-1
InChIKeyGGFDFNHQSGONII-UHFFFAOYSA-M
MW492.23 g/mol
LogP4.42
Rot. Bonds24

About (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride

(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride (PubChem CID 3017943) has the molecular formula C28H58ClNO3 and a molecular weight of 492.23 g/mol. Its IUPAC name is (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride
PubChem CID3017943
Molecular FormulaC28H58ClNO3
Molecular Weight492.23 g/mol
Exact Mass491.41
IUPAC Name(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C28H58NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)32-26-27(30)25-29(2,3)4;/h27,30H,5-26H2,1-4H3;1H/q+1;/p-1
InChIKeyGGFDFNHQSGONII-UHFFFAOYSA-M
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
The IUPAC name of (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride (CID 3017943) is (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride.
What is the SMILES notation for (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
The canonical SMILES for (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
The InChIKey is GGFDFNHQSGONII-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)32-26-27(30)25-29(2,3)4;/h27,30H,5-26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride?
(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride has a molecular weight of 492.23 g/mol, XLogP of 4.42, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium chloride is sourced from PubChem (CID 3017943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).