[2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate

C27H31F3NO4PS — CID 11786199

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCC(C)N(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H31NOP.CHF3O3S/c1-21(2)27(22(3)4)26(28)20-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-19,21-22H,20H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyVTUQUCHHKGBOJL-UHFFFAOYSA-M
MW553.58 g/mol
LogP4.68
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate

[2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11786199) has the molecular formula C27H31F3NO4PS and a molecular weight of 553.58 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11786199
Molecular FormulaC27H31F3NO4PS
Molecular Weight553.58 g/mol
Exact Mass553.17
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCC(C)N(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H31NOP.CHF3O3S/c1-21(2)27(22(3)4)26(28)20-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-19,21-22H,20H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyVTUQUCHHKGBOJL-UHFFFAOYSA-M
XLogP4.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[2-oxopropyl(triphenyl)-lambda5-phosphanyl]-N-propylacetamide
CID 153873531
(2-Oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226451
(2-Morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226482
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11261429
CID 11318421
CID 11318421
[2-(Diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11341452
Di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
CID 11377371
[Di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
CID 23231879
triphenyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium
CID 23657253
Triphenyl-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium
CID 74081311
triphenyl-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium
CID 86661755
N,N-di(propan-2-yl)-2-(triphenyl-lambda5-phosphanylidene)acetamide
CID 12848579

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate (CID 11786199) is [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate is CC(C)N(C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is VTUQUCHHKGBOJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31NOP.CHF3O3S/c1-21(2)27(22(3)4)26(28)20-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-19,21-22H,20H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
[2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 553.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11786199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).