2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride

C42H84ClNO4 — CID 57494957

IUPAC2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C42H84NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h40H,6-39H2,1-5H3;1H/q+1;/p-1
InChIKeyNTTZBBIBMSBLNK-UHFFFAOYSA-M
MW702.59 g/mol
LogP9.67
Rot. Bonds37

About 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride

2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride (PubChem CID 57494957) has the molecular formula C42H84ClNO4 and a molecular weight of 702.59 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride
PubChem CID57494957
Molecular FormulaC42H84ClNO4
Molecular Weight702.59 g/mol
Exact Mass701.61
IUPAC Name2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C42H84NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h40H,6-39H2,1-5H3;1H/q+1;/p-1
InChIKeyNTTZBBIBMSBLNK-UHFFFAOYSA-M
XLogP9.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Distearoylethyl dimonium chloride
CID 105818
Dipalmitoylethyl dimonium chloride
CID 3024757
2-Lauroyloxyethyltrimethylammonium chloride
CID 91343
Behenoyl PG-trimonium chloride
CID 3017943
1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-3-((1-oxododecyl)oxy)-, chloride (1:1)
CID 14762091
Decanedioic acid bis-(2-dimethylamino-ethyl) ester
CID 16682345
Suberyldicholine dichloride
CID 20055577
Tris(beta-stearatoethyl)amine
CID 18146
Octadecanoic acid, (octadecylimino)di-2,1-ethanediyl ester
CID 54459451
N,N-Dimethyl-2-(octadecanoyloxy)-N-[2-(octadecanoyloxy)ethyl]ethan-1-aminium
CID 105819
Ethanaminium, 2-(((3S)-3-(acetyloxy)-1-oxohexadecyl)oxy)-N,N,N-trimethyl-, chloride
CID 119452
Ethanaminium, 2-(1-oxo-2-((1-oxooctyl)oxy)propoxy)-N,N,N-trimethyl-, iodide
CID 51779

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride (CID 57494957) is 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride is CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride?
The InChIKey is NTTZBBIBMSBLNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H84NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h40H,6-39H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride?
2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride has a molecular weight of 702.59 g/mol, XLogP of 9.67, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl-trimethylazanium chloride is sourced from PubChem (CID 57494957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).