cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid

C17H29F6NO18P6 — CID 173031516

IUPACcinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid
SMILESCC/[N+](=C\C=Cc1ccccc1)c1ccccc1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P([O-])(O)F
InChIInChI=1S/C17H18N.6FH2O3P/c1-2-18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16;6*1-5(2,3)4/h3-15H,2H2,1H3;6*(H2,2,3,4)/q+1;;;;;;/p-1/b12-9?,18-15+;;;;;;
InChIKeyXOMAGMIZUNHQEZ-ZKTLRCRYSA-M
MW835.24 g/mol
LogP3.79
Rot. Bonds4

About cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid

cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid (PubChem CID 173031516) has the molecular formula C17H29F6NO18P6 and a molecular weight of 835.24 g/mol. Its IUPAC name is cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid.

Molecular Properties

Compound Namecinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid
PubChem CID173031516
Molecular FormulaC17H29F6NO18P6
Molecular Weight835.24 g/mol
Exact Mass834.97
IUPAC Namecinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid
SMILESCC/[N+](=C\C=Cc1ccccc1)c1ccccc1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P([O-])(O)F
InChIInChI=1S/C17H18N.6FH2O3P/c1-2-18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16;6*1-5(2,3)4/h3-15H,2H2,1H3;6*(H2,2,3,4)/q+1;;;;;;/p-1/b12-9?,18-15+;;;;;;
InChIKeyXOMAGMIZUNHQEZ-ZKTLRCRYSA-M
XLogP3.79
TPSA351.02 Ų
H-Bond Donors11
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.24
LogP ≤ 53.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate
CID 75086882
lithium hydroxy(2-phenylethenyl)phosphinate
CID 162120462
2-phenylethenyl(propyl)phosphinic acid
CID 67363439
ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium
CID 137126483
dipotassium;dioxido-oxo-[(E)-2-phenylethenyl]-λ5-phosphane
CID 118537099
[(1E,3Z)-4-diethoxyphosphoryl-4-fluorobuta-1,3-dienyl]benzene
CID 135002683
2-phenylethenyl(propan-2-yl)phosphinic acid
CID 67362871
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
(E,E)-N-[(E)-1-diethoxyphosphoryl-2-(4-nitrophenyl)ethenyl]-3-phenylprop-2-en-1-imine
CID 15449181
oct-1-enylbenzene;phosphoric acid
CID 159316508
[(1E,3Z)-4-ethylsulfanyl-5,5,5-trifluoropenta-1,3-dienyl]benzene
CID 15254375

Frequently Asked Questions

What is the IUPAC name of cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid?
The IUPAC name of cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid (CID 173031516) is cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid.
What is the SMILES notation for cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid?
The canonical SMILES for cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid is CC/[N+](=C\C=Cc1ccccc1)c1ccccc1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P([O-])(O)F.
What is the InChIKey of cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid?
The InChIKey is XOMAGMIZUNHQEZ-ZKTLRCRYSA-M. The full InChI is InChI=1S/C17H18N.6FH2O3P/c1-2-18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16;6*1-5(2,3)4/h3-15H,2H2,1H3;6*(H2,2,3,4)/q+1;;;;;;/p-1/b12-9?,18-15+;;;;;;.
What are the key properties of cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid?
cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid has a molecular weight of 835.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 11 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cinnamylidene-ethyl-phenylazanium;fluoro(hydroxy)phosphinate;fluorophosphonic acid is sourced from PubChem (CID 173031516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).