triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium

C41H84NO3+ — CID 154637094

IUPACtriethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)C[N+](CC)(CC)CC
InChIInChI=1S/C41H84NO3/c1-6-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-41(43)45-40(38-42(8-3,9-4)10-5)39-44-37-35-33-31-29-27-22-20-18-16-14-12-7-2/h40H,6-39H2,1-5H3/q+1
InChIKeyJUIGIEQWGKKAFR-UHFFFAOYSA-N
MW639.13 g/mol
LogP12.75
Rot. Bonds37

About triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium

triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium (PubChem CID 154637094) has the molecular formula C41H84NO3+ and a molecular weight of 639.13 g/mol. Its IUPAC name is triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium.

Molecular Properties

Compound Nametriethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium
PubChem CID154637094
Molecular FormulaC41H84NO3+
Molecular Weight639.13 g/mol
Exact Mass638.64
IUPAC Nametriethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)C[N+](CC)(CC)CC
InChIInChI=1S/C41H84NO3/c1-6-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-41(43)45-40(38-42(8-3,9-4)10-5)39-44-37-35-33-31-29-27-22-20-18-16-14-12-7-2/h40H,6-39H2,1-5H3/q+1
InChIKeyJUIGIEQWGKKAFR-UHFFFAOYSA-N
XLogP12.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 512.75
H-Bond Donors ≤ 50
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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Related Compounds

1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
CID 168985520
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035

Frequently Asked Questions

What is the IUPAC name of triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium?
The IUPAC name of triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium (CID 154637094) is triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium.
What is the SMILES notation for triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium?
The canonical SMILES for triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium is CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)C[N+](CC)(CC)CC.
What is the InChIKey of triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium?
The InChIKey is JUIGIEQWGKKAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84NO3/c1-6-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-41(43)45-40(38-42(8-3,9-4)10-5)39-44-37-35-33-31-29-27-22-20-18-16-14-12-7-2/h40H,6-39H2,1-5H3/q+1.
What are the key properties of triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium?
triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium has a molecular weight of 639.13 g/mol, XLogP of 12.75, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium is sourced from PubChem (CID 154637094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).