ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium

C21H44NO2+ — CID 87632631

IUPACethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CC
InChIInChI=1S/C21H44NO2/c1-5-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22(3,4)6-2/h5-20H2,1-4H3/q+1
InChIKeyQLTRCAKUMNLWLM-UHFFFAOYSA-N
MW342.59 g/mol
LogP5.72
Rot. Bonds17

About ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium

ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium (PubChem CID 87632631) has the molecular formula C21H44NO2+ and a molecular weight of 342.59 g/mol. Its IUPAC name is ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
PubChem CID87632631
Molecular FormulaC21H44NO2+
Molecular Weight342.59 g/mol
Exact Mass342.34
IUPAC Nameethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CC
InChIInChI=1S/C21H44NO2/c1-5-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22(3,4)6-2/h5-20H2,1-4H3/q+1
InChIKeyQLTRCAKUMNLWLM-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 55.72
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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Related Compounds

hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium
CID 158201055
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
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
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
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
The IUPAC name of ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium (CID 87632631) is ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium.
What is the SMILES notation for ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
The canonical SMILES for ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium is CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
The InChIKey is QLTRCAKUMNLWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO2/c1-5-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22(3,4)6-2/h5-20H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium has a molecular weight of 342.59 g/mol, XLogP of 5.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 87632631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).