2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride

C32H66ClNO2 — CID 14625534

IUPAC2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C32H66NO2.ClH/c1-5-9-11-13-15-17-18-19-21-23-25-27-29-33(7-3,8-4)30-31-35-32(34)28-26-24-22-20-16-14-12-10-6-2;/h5-31H2,1-4H3;1H/q+1;/p-1
InChIKeyZMYNFPFNJHTCCI-UHFFFAOYSA-M
MW532.34 g/mol
LogP7.01
Rot. Bonds28

About 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride

2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride (PubChem CID 14625534) has the molecular formula C32H66ClNO2 and a molecular weight of 532.34 g/mol. Its IUPAC name is 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride.

Molecular Properties

Compound Name2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
PubChem CID14625534
Molecular FormulaC32H66ClNO2
Molecular Weight532.34 g/mol
Exact Mass531.48
IUPAC Name2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C32H66NO2.ClH/c1-5-9-11-13-15-17-18-19-21-23-25-27-29-33(7-3,8-4)30-31-35-32(34)28-26-24-22-20-16-14-12-10-6-2;/h5-31H2,1-4H3;1H/q+1;/p-1
InChIKeyZMYNFPFNJHTCCI-UHFFFAOYSA-M
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.34
LogP ≤ 57.01
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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Related Compounds

tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
CID 45110851
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413

Frequently Asked Questions

What is the IUPAC name of 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride?
The IUPAC name of 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride (CID 14625534) is 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride.
What is the SMILES notation for 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride?
The canonical SMILES for 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)CCCCCCCCCCC.[Cl-].
What is the InChIKey of 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride?
The InChIKey is ZMYNFPFNJHTCCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H66NO2.ClH/c1-5-9-11-13-15-17-18-19-21-23-25-27-29-33(7-3,8-4)30-31-35-32(34)28-26-24-22-20-16-14-12-10-6-2;/h5-31H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride?
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride has a molecular weight of 532.34 g/mol, XLogP of 7.01, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride is sourced from PubChem (CID 14625534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).