bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium

C12H16F6N2O4S2 — CID 121235095

IUPACbis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium
SMILESCCCC[n+]1ccccc1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16N.C2F6NO4S2/c1-3-4-8-11-9-6-5-7-10(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7,9H,3-4,8H2,1-2H3;/q+1;-1
InChIKeyBGDTWQJJCFNYIU-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.14
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium (PubChem CID 121235095) has the molecular formula C12H16F6N2O4S2 and a molecular weight of 430.39 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium
PubChem CID121235095
Molecular FormulaC12H16F6N2O4S2
Molecular Weight430.39 g/mol
Exact Mass430.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium
SMILESCCCC[n+]1ccccc1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16N.C2F6NO4S2/c1-3-4-8-11-9-6-5-7-10(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7,9H,3-4,8H2,1-2H3;/q+1;-1
InChIKeyBGDTWQJJCFNYIU-UHFFFAOYSA-N
XLogP3.14
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.14
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-butyl-2-methylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium (CID 121235095) is bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium is CCCC[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;1-butyl-2-methylpyridin-1-ium?
The InChIKey is BGDTWQJJCFNYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C2F6NO4S2/c1-3-4-8-11-9-6-5-7-10(11)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7,9H,3-4,8H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium has a molecular weight of 430.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methylpyridin-1-ium is sourced from PubChem (CID 121235095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).