2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate

C37H68F6NO2P — CID 11520446

IUPAC2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCOC(=O)CCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C37H68NO2.F6P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-36-33-34(3)32-35(4)38(36)30-31-40-37(39)29-27-25-23-21-18-16-14-12-10-8-6-2;1-7(2,3,4,5)6/h32-33H,5-31H2,1-4H3;/q+1;-1
InChIKeyZYMDVRUZVHUZQO-UHFFFAOYSA-N
MW703.92 g/mol
LogP14.46
Rot. Bonds28

About 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate

2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate (PubChem CID 11520446) has the molecular formula C37H68F6NO2P and a molecular weight of 703.92 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate
PubChem CID11520446
Molecular FormulaC37H68F6NO2P
Molecular Weight703.92 g/mol
Exact Mass703.49
IUPAC Name2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate
SMILESCCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCOC(=O)CCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C37H68NO2.F6P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-36-33-34(3)32-35(4)38(36)30-31-40-37(39)29-27-25-23-21-18-16-14-12-10-8-6-2;1-7(2,3,4,5)6/h32-33H,5-31H2,1-4H3;/q+1;-1
InChIKeyZYMDVRUZVHUZQO-UHFFFAOYSA-N
XLogP14.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.92
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[3-hexadecanoyloxy-2-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] hexadecanoate hexafluorophosphate
CID 11170332
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-methoxyethyl octanoate
CID 14009347
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate?
The IUPAC name of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate (CID 11520446) is 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate.
What is the SMILES notation for 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate?
The canonical SMILES for 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate is CCCCCCCCCCCCCCc1cc(C)cc(C)[n+]1CCOC(=O)CCCCCCCCCCCCC.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate?
The InChIKey is ZYMDVRUZVHUZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68NO2.F6P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-36-33-34(3)32-35(4)38(36)30-31-40-37(39)29-27-25-23-21-18-16-14-12-10-8-6-2;1-7(2,3,4,5)6/h32-33H,5-31H2,1-4H3;/q+1;-1.
What are the key properties of 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate?
2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate has a molecular weight of 703.92 g/mol, XLogP of 14.46, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethyl tetradecanoate hexafluorophosphate is sourced from PubChem (CID 11520446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).