2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate

C35H48F6N3OP — CID 131730276

IUPAC2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C35H48N3O.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-37-26-27-38(30-37)29-31-21-23-33(24-22-31)35-36-28-34(39-35)32-19-16-15-17-20-32;1-7(2,3,4,5)6/h15-17,19-24,26-28,30H,2-14,18,25,29H2,1H3;/q+1;-1
InChIKeyARTFQNLMINNXOD-UHFFFAOYSA-N
MW671.75 g/mol
LogP13.01
Rot. Bonds19

About 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate

2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate (PubChem CID 131730276) has the molecular formula C35H48F6N3OP and a molecular weight of 671.75 g/mol. Its IUPAC name is 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate.

Molecular Properties

Compound Name2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate
PubChem CID131730276
Molecular FormulaC35H48F6N3OP
Molecular Weight671.75 g/mol
Exact Mass671.34
IUPAC Name2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C35H48N3O.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-37-26-27-38(30-37)29-31-21-23-33(24-22-31)35-36-28-34(39-35)32-19-16-15-17-20-32;1-7(2,3,4,5)6/h15-17,19-24,26-28,30H,2-14,18,25,29H2,1H3;/q+1;-1
InChIKeyARTFQNLMINNXOD-UHFFFAOYSA-N
XLogP13.01
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole
CID 58544438
dodecyl sulfate;2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole
CID 87273954
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703003
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
N-octyl-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate?
The IUPAC name of 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate (CID 131730276) is 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate.
What is the SMILES notation for 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate?
The canonical SMILES for 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate is CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate?
The InChIKey is ARTFQNLMINNXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3O.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-37-26-27-38(30-37)29-31-21-23-33(24-22-31)35-36-28-34(39-35)32-19-16-15-17-20-32;1-7(2,3,4,5)6/h15-17,19-24,26-28,30H,2-14,18,25,29H2,1H3;/q+1;-1.
What are the key properties of 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate?
2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate has a molecular weight of 671.75 g/mol, XLogP of 13.01, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate is sourced from PubChem (CID 131730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).