benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate

C17H28F6NO2PSi — CID 10766008

IUPACbenzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate
SMILESCOC(=O)/C=C/C[N+](C)(Cc1ccccc1)C[Si](C)(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H28NO2Si.F6P/c1-18(15-21(3,4)5,13-9-12-17(19)20-2)14-16-10-7-6-8-11-16;1-7(2,3,4,5)6/h6-12H,13-15H2,1-5H3;/q+1;-1/b12-9+;
InChIKeyULIBHGMNVAKQTA-NBYYMMLRSA-N
MW451.46 g/mol
LogP6.62
Rot. Bonds7

About benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate

benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate (PubChem CID 10766008) has the molecular formula C17H28F6NO2PSi and a molecular weight of 451.46 g/mol. Its IUPAC name is benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate.

Molecular Properties

Compound Namebenzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate
PubChem CID10766008
Molecular FormulaC17H28F6NO2PSi
Molecular Weight451.46 g/mol
Exact Mass451.15
IUPAC Namebenzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate
SMILESCOC(=O)/C=C/C[N+](C)(Cc1ccccc1)C[Si](C)(C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H28NO2Si.F6P/c1-18(15-21(3,4)5,13-9-12-17(19)20-2)14-16-10-7-6-8-11-16;1-7(2,3,4,5)6/h6-12H,13-15H2,1-5H3;/q+1;-1/b12-9+;
InChIKeyULIBHGMNVAKQTA-NBYYMMLRSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate?
The IUPAC name of benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate (CID 10766008) is benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate.
What is the SMILES notation for benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate?
The canonical SMILES for benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate is COC(=O)/C=C/C[N+](C)(Cc1ccccc1)C[Si](C)(C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate?
The InChIKey is ULIBHGMNVAKQTA-NBYYMMLRSA-N. The full InChI is InChI=1S/C17H28NO2Si.F6P/c1-18(15-21(3,4)5,13-9-12-17(19)20-2)14-16-10-7-6-8-11-16;1-7(2,3,4,5)6/h6-12H,13-15H2,1-5H3;/q+1;-1/b12-9+;.
What are the key properties of benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate?
benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate has a molecular weight of 451.46 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(E)-4-methoxy-4-oxobut-2-enyl]-methyl-(trimethylsilylmethyl)azanium hexafluorophosphate is sourced from PubChem (CID 10766008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).