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

C47H86F6NO4P — CID 11320460

IUPAC[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(=O)CCCCCCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C47H86NO4.F6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49)51-41-45(40-48-43(4)38-42(3)39-44(48)5)52-47(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-7(2,3,4,5)6/h38-39,45H,6-37,40-41H2,1-5H3;/q+1;-1
InChIKeyPGFYKDCEWPPBNM-UHFFFAOYSA-N
MW874.17 g/mol
LogP17.26
Rot. Bonds37

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

[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate (PubChem CID 11320460) has the molecular formula C47H86F6NO4P and a molecular weight of 874.17 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate.

Molecular Properties

Compound Name[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate
PubChem CID11320460
Molecular FormulaC47H86F6NO4P
Molecular Weight874.17 g/mol
Exact Mass873.62
IUPAC Name[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(=O)CCCCCCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C47H86NO4.F6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49)51-41-45(40-48-43(4)38-42(3)39-44(48)5)52-47(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-7(2,3,4,5)6/h38-39,45H,6-37,40-41H2,1-5H3;/q+1;-1
InChIKeyPGFYKDCEWPPBNM-UHFFFAOYSA-N
XLogP17.26
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.17
LogP ≤ 517.26
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-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate
CID 11274242
[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate
CID 11170332
[(2R)-2-dodecanoyloxy-3-nonadecanoyloxypropyl] icosanoate
CID 131771092
[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate
CID 131775632
[(2R)-1-octanoyloxy-3-pentadecanoyloxypropan-2-yl] octadecanoate
CID 131810509
[(2S)-2,3-di(decanoyloxy)propyl] henicosanoate
CID 131778613
(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tricosanoate
CID 165189125
[(2S)-2-decanoyloxy-3-heptadecanoyloxypropyl] docosanoate
CID 131813497
[(2R)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 131815413
[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] heptadecanoate
CID 131779612
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131807367
[(2S)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] heptadecanoate
CID 131807522

Frequently Asked Questions

What is the IUPAC name of [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate?
The IUPAC name of [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate (CID 11320460) is [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate.
What is the SMILES notation for [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate?
The canonical SMILES for [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(=O)CCCCCCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate?
The InChIKey is PGFYKDCEWPPBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H86NO4.F6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49)51-41-45(40-48-43(4)38-42(3)39-44(48)5)52-47(50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-7(2,3,4,5)6/h38-39,45H,6-37,40-41H2,1-5H3;/q+1;-1.
What are the key properties of [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate?
[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate has a molecular weight of 874.17 g/mol, XLogP of 17.26, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate is sourced from PubChem (CID 11320460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).