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

C26H31F3NO3PS — CID 23231879

IUPAC[di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
SMILESCC(C)N(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H31NP.CHF3O3S/c1-21(2)26(22(3)4)20-27(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
InChIKeyHYTQIBLCCRYPEQ-UHFFFAOYSA-M
MW525.57 g/mol
LogP5.11
Rot. Bonds7

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

[di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 23231879) has the molecular formula C26H31F3NO3PS and a molecular weight of 525.57 g/mol. Its IUPAC name is [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID23231879
Molecular FormulaC26H31F3NO3PS
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name[di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
SMILESCC(C)N(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H31NP.CHF3O3S/c1-21(2)26(22(3)4)20-27(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
InChIKeyHYTQIBLCCRYPEQ-UHFFFAOYSA-M
XLogP5.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.11
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

Methyl(triphenyl)phosphanium;trifluoromethanesulfonate
CID 157363321
Methyltriphenylphosphonium trifluoromethane-sulfonate
CID 15585093
triphenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]phosphanium
CID 135032828
Bis(trifluoromethylsulfonyl)azanide;3-(dimethylamino)propyl-triphenylphosphanium
CID 157950055
Azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
CID 159954691
3-[chloro(triphenyl)-lambda5-phosphanyl]-N-ethyl-N-propan-2-ylpropane-1-sulfonamide
CID 134976913
3-[Ethyl(propan-2-yl)sulfamoyl]propyl-triphenylphosphanium chloride
CID 176444544
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11261429
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11295642
CID 11318421
CID 11318421
[2-(Diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11341452
Di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
CID 11377371

Frequently Asked Questions

What is the IUPAC name of [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate (CID 23231879) is [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate is CC(C)N(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is HYTQIBLCCRYPEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31NP.CHF3O3S/c1-21(2)26(22(3)4)20-27(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 [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate?
[di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 525.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 23231879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).