azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)

C25H30F6N2O4PS2- — CID 159954691

IUPACazane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
SMILESCN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C23H27NP.2CHF3O2S.H3N/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;2*2-1(3,4)7(5)6;/h3-11,13-18H,12,19-20H2,1-2H3;2*(H,5,6);1H3/q+1;;;/p-2
InChIKeyILFPWTHZHONPHM-UHFFFAOYSA-L
MW631.62 g/mol
LogP4.86
Rot. Bonds7

About azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)

azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate) (PubChem CID 159954691) has the molecular formula C25H30F6N2O4PS2- and a molecular weight of 631.62 g/mol. Its IUPAC name is azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate).

Molecular Properties

Compound Nameazane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
PubChem CID159954691
Molecular FormulaC25H30F6N2O4PS2-
Molecular Weight631.62 g/mol
Exact Mass631.13
IUPAC Nameazane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
SMILESCN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C23H27NP.2CHF3O2S.H3N/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;2*2-1(3,4)7(5)6;/h3-11,13-18H,12,19-20H2,1-2H3;2*(H,5,6);1H3/q+1;;;/p-2
InChIKeyILFPWTHZHONPHM-UHFFFAOYSA-L
XLogP4.86
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)?
The IUPAC name of azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate) (CID 159954691) is azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate).
What is the SMILES notation for azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)?
The canonical SMILES for azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate) is CN(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.
What is the InChIKey of azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)?
The InChIKey is ILFPWTHZHONPHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27NP.2CHF3O2S.H3N/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;2*2-1(3,4)7(5)6;/h3-11,13-18H,12,19-20H2,1-2H3;2*(H,5,6);1H3/q+1;;;/p-2.
What are the key properties of azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)?
azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate) has a molecular weight of 631.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate) is sourced from PubChem (CID 159954691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).