di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)

C27H30F6NO6PS2 — CID 11377371

IUPACdi(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
SMILESCC(C)[N+](=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H30NP.2CHF3O3S/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*2-1(3,4)8(5,6)7/h5-22H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyMSRRVJXRBFAMLC-UHFFFAOYSA-L
MW673.63 g/mol
LogP4.94
Rot. Bonds6

About di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)

di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate) (PubChem CID 11377371) has the molecular formula C27H30F6NO6PS2 and a molecular weight of 673.63 g/mol. Its IUPAC name is di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedi(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
PubChem CID11377371
Molecular FormulaC27H30F6NO6PS2
Molecular Weight673.63 g/mol
Exact Mass673.12
IUPAC Namedi(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
SMILESCC(C)[N+](=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H30NP.2CHF3O3S/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*2-1(3,4)8(5,6)7/h5-22H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyMSRRVJXRBFAMLC-UHFFFAOYSA-L
XLogP4.94
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Bis(trifluoromethylsulfonyl)azanide;3-(dimethylamino)propyl-triphenylphosphanium
CID 157950055
Azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
CID 159954691
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11261429
CID 11318421
CID 11318421
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11432506
[Diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)
CID 11614620
[2-[Di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11786199
[Di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
CID 23231879

Frequently Asked Questions

What is the IUPAC name of di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)?
The IUPAC name of di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate) (CID 11377371) is di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate) is CC(C)[N+](=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)?
The InChIKey is MSRRVJXRBFAMLC-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H30NP.2CHF3O3S/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*2-1(3,4)8(5,6)7/h5-22H,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)?
di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate) has a molecular weight of 673.63 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).