2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate

C23H41F6OP — CID 11712684

IUPAC2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCc1cc(C)cc(C)[o+]1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C23H41O.F6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(2)19-22(3)24-23;1-7(2,3,4,5)6/h19-20H,4-18H2,1-3H3;/q+1;-1
InChIKeyYGSQJHXPHWUUPA-UHFFFAOYSA-N
MW478.54 g/mol
LogP11.58
Rot. Bonds15

About 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate

2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate (PubChem CID 11712684) has the molecular formula C23H41F6OP and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate.

Molecular Properties

Compound Name2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate
PubChem CID11712684
Molecular FormulaC23H41F6OP
Molecular Weight478.54 g/mol
Exact Mass478.28
IUPAC Name2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCc1cc(C)cc(C)[o+]1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C23H41O.F6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(2)19-22(3)24-23;1-7(2,3,4,5)6/h19-20H,4-18H2,1-3H3;/q+1;-1
InChIKeyYGSQJHXPHWUUPA-UHFFFAOYSA-N
XLogP11.58
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecyl-4,6-dimethylpyrylium hexafluorophosphate
CID 11712915
2-ethyl-4,6-dimethylpyrylium hexafluorophosphate
CID 134910969
2,6-diethyl-4-methylpyrylium hexafluorophosphate
CID 134909693
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
4-methyl-2,6-dioctylpyridine
CID 66935754
4-methyl-2,6-dipropylpyrylium perchlorate
CID 15829105
3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)-N-[3-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)propyl]propan-1-amine dihexafluorophosphate
CID 11665220
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate?
The IUPAC name of 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate (CID 11712684) is 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate.
What is the SMILES notation for 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate?
The canonical SMILES for 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate is CCCCCCCCCCCCCCCCc1cc(C)cc(C)[o+]1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate?
The InChIKey is YGSQJHXPHWUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O.F6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(2)19-22(3)24-23;1-7(2,3,4,5)6/h19-20H,4-18H2,1-3H3;/q+1;-1.
What are the key properties of 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate?
2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate has a molecular weight of 478.54 g/mol, XLogP of 11.58, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-4,6-dimethylpyrylium hexafluorophosphate is sourced from PubChem (CID 11712684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).