[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate

C43H78F6NO4P — CID 11170332

IUPAC[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)[n+]1c(C)cc(C)cc1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C43H78NO4.F6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-42(45)47-36-41(44-39(4)34-38(3)35-40(44)5)37-48-43(46)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-7(2,3,4,5)6/h34-35,41H,6-33,36-37H2,1-5H3;/q+1;-1
InChIKeyWVFUUTIXHFGOIQ-UHFFFAOYSA-N
MW818.06 g/mol
LogP15.87
Rot. Bonds33

About [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate

[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate (PubChem CID 11170332) has the molecular formula C43H78F6NO4P and a molecular weight of 818.06 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate
PubChem CID11170332
Molecular FormulaC43H78F6NO4P
Molecular Weight818.06 g/mol
Exact Mass817.56
IUPAC Name[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)[n+]1c(C)cc(C)cc1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C43H78NO4.F6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-42(45)47-36-41(44-39(4)34-38(3)35-40(44)5)37-48-43(46)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-7(2,3,4,5)6/h34-35,41H,6-33,36-37H2,1-5H3;/q+1;-1
InChIKeyWVFUUTIXHFGOIQ-UHFFFAOYSA-N
XLogP15.87
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.06
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate
CID 11320460
[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate
CID 11274242
2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate
CID 11520446
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
(2,3,5-trimethylphenyl) octanoate
CID 177246695
2-hydroxybutyl dodecanoate
CID 22965532
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate?
The IUPAC name of [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate (CID 11170332) is [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate.
What is the SMILES notation for [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate?
The canonical SMILES for [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)[n+]1c(C)cc(C)cc1C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate?
The InChIKey is WVFUUTIXHFGOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78NO4.F6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-42(45)47-36-41(44-39(4)34-38(3)35-40(44)5)37-48-43(46)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-7(2,3,4,5)6/h34-35,41H,6-33,36-37H2,1-5H3;/q+1;-1.
What are the key properties of [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate?
[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate has a molecular weight of 818.06 g/mol, XLogP of 15.87, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate is sourced from PubChem (CID 11170332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).