bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium

C14H19F10N3O4S2 — CID 141281451

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium
SMILESCCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19N2.C4F10NO4S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyNYPDSAGUMFFHPN-UHFFFAOYSA-N
MW547.44 g/mol
LogP4.06
Rot. Bonds7

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium (PubChem CID 141281451) has the molecular formula C14H19F10N3O4S2 and a molecular weight of 547.44 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium
PubChem CID141281451
Molecular FormulaC14H19F10N3O4S2
Molecular Weight547.44 g/mol
Exact Mass547.07
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium
SMILESCCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H19N2.C4F10NO4S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h8H,5-7H2,1-4H3;/q+1;-1
InChIKeyNYPDSAGUMFFHPN-UHFFFAOYSA-N
XLogP4.06
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium (CID 141281451) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium is CCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium?
The InChIKey is NYPDSAGUMFFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.C4F10NO4S2/c1-5-6-7-12-10(3)8-9(2)11(12)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h8H,5-7H2,1-4H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium has a molecular weight of 547.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-2,3,5-trimethylpyrazol-2-ium is sourced from PubChem (CID 141281451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).