1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate

C25H29BF4NOP — CID 164673134

IUPAC1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate
SMILESCC(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C25H28NOP.BF4/c1-20(26-24(27)25(2,3)4)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)5/h5-20H,1-4H3;/q;-1/p+1
InChIKeyDLNFCDNYNQTCOX-UHFFFAOYSA-O
MW477.29 g/mol
LogP5.79
Rot. Bonds5

About 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate

1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate (PubChem CID 164673134) has the molecular formula C25H29BF4NOP and a molecular weight of 477.29 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate
PubChem CID164673134
Molecular FormulaC25H29BF4NOP
Molecular Weight477.29 g/mol
Exact Mass477.20
IUPAC Name1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate
SMILESCC(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C25H28NOP.BF4/c1-20(26-24(27)25(2,3)4)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)5/h5-20H,1-4H3;/q;-1/p+1
InChIKeyDLNFCDNYNQTCOX-UHFFFAOYSA-O
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.29
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

((2,2-Dimethyl-propionylamino)-methyl)-triphenyl-phosphonium, chloride
CID 126959458
N-[(2S,3S)-1-[bromo(triphenyl)-lambda5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide
CID 164677143
[(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentyl]-triphenylphosphanium bromide
CID 176425127
[1-(2,2-Dimethylpropanoylamino)-2-methoxy-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
CID 11081911
Methylcarbamoylmethyl-triphenyl-phosphonium chloride
CID 85777853
2-[chloro(triphenyl)-lambda5-phosphanyl]-N-methylacetamide
CID 134977828
(2,2-Dimethylpropanoylamino)methyl-triphenylphosphanium
CID 4061676
Triphenyl(pivalamidomethyl)phosphonium chloride
CID 11964999
Triphenyl-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium iodide
CID 74081310
(2R)-(2-trifluoroacetamidopropyl)triphenylphosphonium iodide
CID 86661754
2,2,2-trifluoro-N-[(2R)-1-[iodo(triphenyl)-lambda5-phosphanyl]propan-2-yl]acetamide
CID 141617680
2,2,2-trifluoro-N-[1-[iodo(triphenyl)-lambda5-phosphanyl]propan-2-yl]acetamide
CID 141627144

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate?
The IUPAC name of 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate (CID 164673134) is 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate is CC(NC(=O)C(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate?
The InChIKey is DLNFCDNYNQTCOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28NOP.BF4/c1-20(26-24(27)25(2,3)4)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)5/h5-20H,1-4H3;/q;-1/p+1.
What are the key properties of 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate?
1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate has a molecular weight of 477.29 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 164673134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).