trimethyl(1-tetradecanoyloxyethyl)azanium iodide

C19H40INO2 — CID 88793400

IUPACtrimethyl(1-tetradecanoyloxyethyl)azanium iodide
SMILESCCCCCCCCCCCCCC(=O)OC(C)[N+](C)(C)C.[I-]
InChIInChI=1S/C19H40NO2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18(2)20(3,4)5;/h18H,6-17H2,1-5H3;1H/q+1;/p-1
InChIKeyKXRALRREUDPKSS-UHFFFAOYSA-M
MW441.44 g/mol
LogP2.29
Rot. Bonds14

About trimethyl(1-tetradecanoyloxyethyl)azanium iodide

trimethyl(1-tetradecanoyloxyethyl)azanium iodide (PubChem CID 88793400) has the molecular formula C19H40INO2 and a molecular weight of 441.44 g/mol. Its IUPAC name is trimethyl(1-tetradecanoyloxyethyl)azanium iodide.

Molecular Properties

Compound Nametrimethyl(1-tetradecanoyloxyethyl)azanium iodide
PubChem CID88793400
Molecular FormulaC19H40INO2
Molecular Weight441.44 g/mol
Exact Mass441.21
IUPAC Nametrimethyl(1-tetradecanoyloxyethyl)azanium iodide
SMILESCCCCCCCCCCCCCC(=O)OC(C)[N+](C)(C)C.[I-]
InChIInChI=1S/C19H40NO2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18(2)20(3,4)5;/h18H,6-17H2,1-5H3;1H/q+1;/p-1
InChIKeyKXRALRREUDPKSS-UHFFFAOYSA-M
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
1-hexadecanoyloxypropyl(trimethyl)azanium iodide
CID 87633326
trimethyl-[1-[4-oxo-4-[1-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium
CID 20975838
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-methylbutan-2-yl icosanoate
CID 58052123
1-aminoethyl decanoate
CID 87547112
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-tetradecanoyloxyethyl)azanium iodide?
The IUPAC name of trimethyl(1-tetradecanoyloxyethyl)azanium iodide (CID 88793400) is trimethyl(1-tetradecanoyloxyethyl)azanium iodide.
What is the SMILES notation for trimethyl(1-tetradecanoyloxyethyl)azanium iodide?
The canonical SMILES for trimethyl(1-tetradecanoyloxyethyl)azanium iodide is CCCCCCCCCCCCCC(=O)OC(C)[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl(1-tetradecanoyloxyethyl)azanium iodide?
The InChIKey is KXRALRREUDPKSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40NO2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18(2)20(3,4)5;/h18H,6-17H2,1-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl(1-tetradecanoyloxyethyl)azanium iodide?
trimethyl(1-tetradecanoyloxyethyl)azanium iodide has a molecular weight of 441.44 g/mol, XLogP of 2.29, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-tetradecanoyloxyethyl)azanium iodide is sourced from PubChem (CID 88793400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).