bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium

C11H14F6N2O4S2 — CID 121235099

IUPACbis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium
SMILESCCC[n+]1ccccc1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14N.C2F6NO4S2/c1-3-7-10-8-5-4-6-9(10)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8H,3,7H2,1-2H3;/q+1;-1
InChIKeyYQYJRDAPHZUURB-UHFFFAOYSA-N
MW416.37 g/mol
LogP2.75
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium (PubChem CID 121235099) has the molecular formula C11H14F6N2O4S2 and a molecular weight of 416.37 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium
PubChem CID121235099
Molecular FormulaC11H14F6N2O4S2
Molecular Weight416.37 g/mol
Exact Mass416.03
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium
SMILESCCC[n+]1ccccc1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14N.C2F6NO4S2/c1-3-7-10-8-5-4-6-9(10)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8H,3,7H2,1-2H3;/q+1;-1
InChIKeyYQYJRDAPHZUURB-UHFFFAOYSA-N
XLogP2.75
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 52.75
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;2-methyl-1-propylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium (CID 121235099) is bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium is CCC[n+]1ccccc1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium?
The InChIKey is YQYJRDAPHZUURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.C2F6NO4S2/c1-3-7-10-8-5-4-6-9(10)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8H,3,7H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium has a molecular weight of 416.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-methyl-1-propylpyridin-1-ium is sourced from PubChem (CID 121235099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).