fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate

C25H23F6N2O6S- — CID 159806090

IUPACfluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C=O)cc1.O=Cc1ccc([18F])cc1.O=S(=O)([O-])C(F)(F)F.[18F-].[O-][N+]#Cc1ccc([18F])cc1
InChIInChI=1S/C10H14NO.C7H4FNO.C7H5FO.CHF3O3S.FH/c1-11(2,3)10-6-4-9(8-12)5-7-10;8-7-3-1-6(2-4-7)5-9-10;8-7-3-1-6(5-9)2-4-7;2-1(3,4)8(5,6)7;/h4-8H,1-3H3;1-4H;1-5H;(H,5,6,7);1H/q+1;;;;/p-2/i;2*8-1;;1-1
InChIKeyNKKJINIXPVWXII-XUDWENQQSA-L
MW590.53 g/mol
LogP2.39
Rot. Bonds3

About fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate

fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate (PubChem CID 159806090) has the molecular formula C25H23F6N2O6S- and a molecular weight of 590.53 g/mol. Its IUPAC name is fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namefluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate
PubChem CID159806090
Molecular FormulaC25H23F6N2O6S-
Molecular Weight590.53 g/mol
Exact Mass590.13
IUPAC Namefluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate
SMILESC[N+](C)(C)c1ccc(C=O)cc1.O=Cc1ccc([18F])cc1.O=S(=O)([O-])C(F)(F)F.[18F-].[O-][N+]#Cc1ccc([18F])cc1
InChIInChI=1S/C10H14NO.C7H4FNO.C7H5FO.CHF3O3S.FH/c1-11(2,3)10-6-4-9(8-12)5-7-10;8-7-3-1-6(2-4-7)5-9-10;8-7-3-1-6(5-9)2-4-7;2-1(3,4)8(5,6)7;/h4-8H,1-3H3;1-4H;1-5H;(H,5,6,7);1H/q+1;;;;/p-2/i;2*8-1;;1-1
InChIKeyNKKJINIXPVWXII-XUDWENQQSA-L
XLogP2.39
TPSA118.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis((4-formylphenyl)-trimethylazanium);sulfate
CID 159135316
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
(4-fluorophenyl)phosphanium;trifluoromethanesulfonate
CID 161160029
(4-carboxy-3-cyanophenyl)-trimethylazanium;trifluoromethanesulfonate
CID 141202988
[3-carboxy-4-(trifluoromethyl)phenyl]-trimethylazanium;trifluoromethanesulfonate
CID 141202974
ethane-1,2-diol;4-fluorobenzaldehyde
CID 175223595
sodium;4-fluorobenzaldehyde;methanesulfinate
CID 160964159
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
CID 141437323
CID 141437323
3-deuterio-4-fluorobenzaldehyde;sulfuric acid
CID 175907021
benzoic acid;4-fluorobenzaldehyde
CID 159074063
4-(4-fluorophenoxy)benzaldehyde
CID 3856802

Frequently Asked Questions

What is the IUPAC name of fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The IUPAC name of fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate (CID 159806090) is fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate is C[N+](C)(C)c1ccc(C=O)cc1.O=Cc1ccc([18F])cc1.O=S(=O)([O-])C(F)(F)F.[18F-].[O-][N+]#Cc1ccc([18F])cc1.
What is the InChIKey of fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate?
The InChIKey is NKKJINIXPVWXII-XUDWENQQSA-L. The full InChI is InChI=1S/C10H14NO.C7H4FNO.C7H5FO.CHF3O3S.FH/c1-11(2,3)10-6-4-9(8-12)5-7-10;8-7-3-1-6(2-4-7)5-9-10;8-7-3-1-6(5-9)2-4-7;2-1(3,4)8(5,6)7;/h4-8H,1-3H3;1-4H;1-5H;(H,5,6,7);1H/q+1;;;;/p-2/i;2*8-1;;1-1.
What are the key properties of fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate?
fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate has a molecular weight of 590.53 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluorine-18(1-);4-(18F)fluoro(18F)benzaldehyde;4-(18F)fluoro(18F)benzonitrile oxide;(4-formylphenyl)-trimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 159806090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).