bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium

C13H19F11N2O6S3 — CID 139986929

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C)CCCCC1S(=O)(=O)C(F)(F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19F5NO2S.C2F6NO4S2/c1-3-7-17(2)8-5-4-6-9(17)20(18,19)11(15,16)10(12,13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H,3-8H2,1-2H3;/q+1;-1
InChIKeyCLWAZNAFKODCQI-UHFFFAOYSA-N
MW604.48 g/mol
LogP3.98
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium (PubChem CID 139986929) has the molecular formula C13H19F11N2O6S3 and a molecular weight of 604.48 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
PubChem CID139986929
Molecular FormulaC13H19F11N2O6S3
Molecular Weight604.48 g/mol
Exact Mass604.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C)CCCCC1S(=O)(=O)C(F)(F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19F5NO2S.C2F6NO4S2/c1-3-7-17(2)8-5-4-6-9(17)20(18,19)11(15,16)10(12,13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H,3-8H2,1-2H3;/q+1;-1
InChIKeyCLWAZNAFKODCQI-UHFFFAOYSA-N
XLogP3.98
TPSA116.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium (CID 139986929) is bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium is CCC[N+]1(C)CCCCC1S(=O)(=O)C(F)(F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
The InChIKey is CLWAZNAFKODCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5NO2S.C2F6NO4S2/c1-3-7-17(2)8-5-4-6-9(17)20(18,19)11(15,16)10(12,13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H,3-8H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium has a molecular weight of 604.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium is sourced from PubChem (CID 139986929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).