bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium

C13H17F10N3O4S2 — CID 141390143

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(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/C9H17N2.C4F10NO4S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h7H,5-6H2,1-4H3;/q+1;-1
InChIKeyWWJJAVIKYWUHJI-UHFFFAOYSA-N
MW533.41 g/mol
LogP3.67
Rot. Bonds6

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium (PubChem CID 141390143) has the molecular formula C13H17F10N3O4S2 and a molecular weight of 533.41 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
PubChem CID141390143
Molecular FormulaC13H17F10N3O4S2
Molecular Weight533.41 g/mol
Exact Mass533.05
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(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/C9H17N2.C4F10NO4S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h7H,5-6H2,1-4H3;/q+1;-1
InChIKeyWWJJAVIKYWUHJI-UHFFFAOYSA-N
XLogP3.67
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 53.67
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;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium (CID 141390143) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium is CCCn1c(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;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The InChIKey is WWJJAVIKYWUHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.C4F10NO4S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h7H,5-6H2,1-4H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium has a molecular weight of 533.41 g/mol, XLogP of 3.67, 6 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;2,3,5-trimethyl-1-propylpyrazol-2-ium is sourced from PubChem (CID 141390143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).