bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium

C10H12F6N2O4S2 — CID 121235091

IUPACbis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium
SMILESCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12N.C2F6NO4S2/c1-2-6-9-7-4-3-5-8-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,7-8H,2,6H2,1H3;/q+1;-1
InChIKeyVWSBKZWRIXRCJK-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.44
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium (PubChem CID 121235091) has the molecular formula C10H12F6N2O4S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium
PubChem CID121235091
Molecular FormulaC10H12F6N2O4S2
Molecular Weight402.34 g/mol
Exact Mass402.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium
SMILESCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12N.C2F6NO4S2/c1-2-6-9-7-4-3-5-8-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,7-8H,2,6H2,1H3;/q+1;-1
InChIKeyVWSBKZWRIXRCJK-UHFFFAOYSA-N
XLogP2.44
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium (CID 121235091) is bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium is CCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium?
The InChIKey is VWSBKZWRIXRCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.C2F6NO4S2/c1-2-6-9-7-4-3-5-8-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-5,7-8H,2,6H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium has a molecular weight of 402.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-propylpyridin-1-ium is sourced from PubChem (CID 121235091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).